Publication List
(153) Bimetallic monolayer catalyst breaks catalytic volcanoes on metal particle size for efficient chemoselective hydrogenation
Q. Q. Guan, C. W. Zhu, Y. Lin, E. I. Vovk, X. H. Zhou, Y. Yang, H. C.Yu, L. N. Cao, H. W. Wang, X. H. Zhang, X. Y. Liu, S. Q. Wei, W. X. Li, J. L. Lu;
Nat. Catal. accepted
(152) Unraveling non-local structures as the dominant factor of X-ray absorption near edge structure through first-principles modeling
J. Zhu, Z. H. Zeng, W. X. Li;
submitted
(151) Boosting Activity and Stability of Metal Single-Atom Catalysts via Regulation of Coordination Number and Local Composition
L. L. Wang, C. W. Zhu, C. L. Zhao, J. Gu, L. N. Cao, X. H. Zhang, Z. H. Sun, S. Q. Wei, W. X. Li, J. L. Lu;
submitted
(150) Bimetallic Cu/Rh Catalyst for Preferential Oxidation of CO in H2: a DFT Study
C. W. Zhu, X. K. Gu, W. X. Li;
submitted
(149) Hydrogen activation over stoichiometric and defective CeO2 surfaces: A first-principles study.
Z. H. Chen, C. L. Zhao, J. X. Liu, W. X. Li;
J. Uni. Sci. Tech. Chin. in press
(148) Quantification of critical particle distance for mitigating catalyst sintering
P. Yin, S. L. Hu., K. Qian, Z. Y. Wei, L. L. Zhang, Y. Lin, W. X. Huang, H. F. Xiong, W. X. Li, H. F. Liang;
Nat. Commun. 12 (2021) 4865 (PDF)
(147) Synergizing metal-support interactions and spatial confinement boosts dynamics of atomic nickel for hydrogenations
J. Gu, M. Z. Jian, L. Huang, Z. H. Sun, A. W. Li, Y. Pan, J. Z. Yang, W. Wen, W. Zhou, Y. Lin, H. J. Wang, X. Y. Liu, L. L. Wang, X. X. Shi, X. H. Huang, L. N. Cao, S. Chen, X. S. Zheng, H. B. Pan, J. F. Zhu, S. Q. Wei, W. X. Li, J. L. Lu ;
Nat. Nanotechol. accepted (PDF)
(146) Bridge sulfur vacancies in MoS2 catalyst for reverse water gas shift: A first-principles study
H. Y. Su, K. J. Sun, J. X. Liu, X. F. Ma, M. Z. Jian, C. H. Sun, Y. J. Xu, H. B. Yin, W. X. Li;
Appl. Surf. Sci. 561 (2021) 149925-149937 (PDF)
(145) Hydroxyl Improving the Activity, Selectivity and Stability of Supported Ni Single Atom for Selective Semi-Hydrogenation
M. Z. Jian, J. X. Liu, W. X. Li ;
Chem. Sci. 12 (2021) 10290-10298 (PDF)
(144) ZIF-L membrane with a membrane-interlocked-support composite architecture for H2/CO2 separation
K. Yang, S. L. Hu, Y. J. Ban, Y. W. Zhou, M. Zhao, Y. F. Xiao, W. X. Li, W. S. Yang ;
Sci. Bull. accepted (PDF)
(143) Intrinsic Electrocatalytic Activity for Oxygen Evolution of Crystalline 3d-Transition Metal Layered Double Hydroxides
F. Dionigi, J. Zhu, Z. H. Zeng, T. Merzdorf, H. Sarodnik, M. Gliech, L. J Pan, W. X. Li, J. Greeley, P. Strasser ;
Angew. Chem. Int. Ed. 60 (2021) 14446-14457 (PDF)
(142) Structure–Sensitivity of Au–TiO2 Strong Metal–Support Interaction
Z. Y. Zhang, J. X. Liu, Q. Kun, A. P. Jia, D. Li, J. Hu, J. F. Zhu, W. X. Huang;
Angew. Chem. Int. Ed. 60 (2021) 12074-12081 (PDF)
(141) Water enables mild oxidation of methane to methanol on gold single-atom catalysts
L. H. Luo, J. Luo, H. L. Li, F. N. Ren, Y. F. Zhang, A. D. Liu, W. X. Li, J. Zeng;
Nat. Commun. 12 (2021) 1218 (PDF)
(140) Atomically dispersed Ir/α-MoC catalyst with high metal loading and thermal stability for water-promoted hydrogenation reaction
S. W. Li, R. C. Zhao, M. Q. Xu, Y. C. Deng, L. L. Lin, S. Y. Yao, M. Peng, Z. R. Gao, Y. Z. Ge, J. X. Liu, W. X. Li, W. Zhou, D. Ma;
Natl. Sci. Rev. (2021) nwab026 (PDF)
(139) Synthesis of iron carbide nanoparticles: Identification of the active phase and mechanism of Fe-based Fischer-Tropsch Synthesis
H. B. Zhao, J. X. Liu, C. Yang, S. Y. Yao, H. Y. Su, Z. R. Gao, M. Dong, J. G. Wang, Y. L. Hou, W. X. Li, D. Ma;
CCS Chem. 2 (2020) 2712-2724 (PDF)
(138) Ligand Stabilized Ni1 Catalyst for Efficient CO Oxidation
M. Z. Jian, C. L. Zhao, W. X. Li;
ChemPhysChem 21 (2020) 2417-2425 (PDF)
(137) Crystallographic and Morphological Sensitivity of N2 Activation over Ruthenium
H. Lin, J. X. Liu, H. J. Fan, W. X. Li;
Chin. J. Chem. Phys. 34 (2021) 263-272 (PDF)
(136) Morphology Evolution of FCC and HCP Cobalt Induced by a CO Atmosphere from Ab Initio Thermodynamics
H. Lin, J. X. Liu, H. J. Fan, W. X. Li;
J. Phys. Chem. C 124 (2020) 23200-23209 (PDF)
(135) AI-based Descriptor For Predicting Alloy Formation Energys
J. C. Li, T. R. Wang, W. Shu, S. L.Hu, R. H. Ouyang, W. X. Li;
J. Uni. Sci. Tech. Chin.; accepted
(134) Machine-Learning Adsorption on Binary Alloy Surfaces for Catalyst Screening
T. R. Wang, J. C. Li, W. Shu, S. L.Hu, R. H. Ouyang, W. X. Li;
Chin. J. Phys. Chem. 33(2020)703 (PDF)
(133) In-situ Structure and Catalytic Mechanism of NiFe and CoFe Layered Double Hydroxides during Oxygen Evolution
F. Dionigi, Z. H. Zeng, I. Sinev, T. Merzdorf, S. Deshpande, M. B. Lopez, S. Kunze, I. Zegkinoglou, H. Sarodnik, D. X. Fan, A. Bergmann, J. Drnec, J. F. de Araujo, M. Gliech, D. Teschner, J. Zhu, W. X. Li, J. Greeley, B. R. Cuenya P. Strasser;
Nat. Comm. 11 (2020) 2522 (PDF)
(132) Compensation between Surface Energy and hcp/fcc Phase Energy of Late Transition Metals from First-Principles Calculations
H. Lin, J. X. Liu, H. J. Fan, W. X. Li;
J. Phys. Chem. C. 124(2020)11005-11014 (PDF)
(131) CO Activation and Methanation Mechanism on Hexagonal Close-packed Co Catalysts: Effect of Functionals, Carbon Deposition and Surface Structure
H. Y. Su, C. L. Yu, J. X. Liu, Y. H. Zhao, X. F. Ma, J. Luo, C. H. Sun. W. X. Li, K. J. Sun;
Catal. Sci. Technol. 10 (2020) 3387-3398 (PDF)
(130) Surface Iron Species in a Palladium‐Iron Intermetallic Promote and Stabilize CO2 Methanation
L. H. Luo, M. L. Wang, Y. Cui, Z. Y. Chen, J. X. Wu, Y. L. Cao, J. Luo, Y. Z. Dai, W. X. Li, J. Bao, J. Zeng;
Angew. Chem. Int. Ed. 59 (2020) 2-10 (PDF)
(129) Probing surface defects of ZnO using formaldehyde
Y. J. Cao, J. Luo, W. G. Huang, Y. J. Ling, J. F. Zhu, W. X. Li, F. Yang, X. H. Bao;
J. Chem. Phys. 152 (2020) 074714-8 (PDF)
(128) Engineering the Electronic Structure of Submonolayer Pt on Intermetallic Pd3Pb via Charge Transfer Boosts the Hydrogen Evolution Reaction
Y. C. Yao, X. K. Gu, D. S. He, Z. J. Li, W. Liu, Q. Xu, T. Yao, Y. Lin, H. J. Wang, C. M. Zhao, X. Q. Wang, P. Q. Yin, H. Li, X. Hong, S. Q. Wei, W. X. Li, Y. D. Li, Y. E. Wu;
J. Am. Chem. Soc. 141 (2019) 19964-19968 (PDF)
(127) First-Principles Investigation of Electrochemical Dissolution of Pt Nanoparticles and Kinetic Simulation
J. Zhu, S. L. Hu, Z. H. Zeng, W. X. Li;
J. Chem. Phys. 151 (2019) 234711-9 (PDF)
(126) Carbon Monoxide Activation on Cobalt Carbide for Fischer–Tropsch Synthesis from First-Principles Theory
P. P. Chen, J. X. Liu, W. X. Li;
ACS Catal. 9 (2019) 8093−8103 (PDF)
(125) Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study
X. F. Ma, K. J. Sun, J. X. Liu, W. X. Li, X. M. Cai, H. Y. Su;
J. Phys. Chem. C. 123 (2019) 14391-14397 (PDF)
(124) Adsorption Features of Formaldehyde on TiO2(110) Surface Probed by High-Resolution Scanning Tunnelling Microscopy
H. C. Wang, X. Y. Zhao, C. Q. Huang, X. C. Jin, D. Wei, D. X. Dai, Z. B. Ma, W. X. Li, X. M. Yang;
J. Phys. Chem. Lett. 10 (2019) 3352-3358 (PDF)
(123) Influence of Cobalt Crystal Structures on Activation of Nitrogen Molecule: A First–Principles Study
B. Y. Zhang, P. P. Chen, J. X. Liu, H. Y. Su, W. X. Li;
J. Phys. Chem. C. 123 (2019) 10956-10966 (PDF)
(122) Influence of Crystal Facet and Phase of Titanium Dioxide on Ostwald Ripening of Supported Pt Nanoparticles from First-Principles Kinetics
Q. X. Wan, S. L. Hu, J. N. Dai, C. Q. Chen, W. X. Li;
J. Phys. Chem. C. 123 (2019) 11020-11031(PDF)
(121) Interplay Between Site Activity and Density of BCC Iron for Ammonias Synthesis Based on First-Principles Theory
B. Y. Zhang, H. Y. Su, J. X. Liu, W. X. Li;
ChemCatChem 11 (2019) 1928–1934 (PDF)
(120) Ethylene Adsorption on Ag(111), Rh(111) and Ir(111) by (meta)-GGA based Density Functional Theory Calculation
P. P. Chen, B. Y. Zhang, X. K. Gu, W. X. Li;
Chin. J. Chem. Phys 32 (2019) 437-443 (PDF)
(119) Nitrogen-doped graphene layers for electrochemical oxygen reduction reaction boosted by lattice strain
J. Li, J. X. Liu, X. Q. Gao, B. Goldsmith, Y. Y. Cong, Z. H. Zhai, S. Miao, Q. K. Jiang, Y. Dou, J. H. Wang, Q. Shi, X. W. Guo, D. H. Wang, H. M. Yu, W. X. Li, Y. J. Song;
J. Catal. 378 (2019) 113-120 (PDF)
(118) Surface and interface design for heterogeneous catalysis
W. X. Huang, W. X. Li;
Phys. Chem. Chem. Phys. 21 (2019) 523-536 (PDF)
(117) Engineering the electronic structure of single atomic Ru sites via compressive strain boosts acidic water oxidation electrocatalysis
Y. C. Yao, S. L Hu, W. X. Chen, Z. Q. Huang, W. C. Wei, T. Yao, R. R. Liu, K. T. Zang, X. Q. Wang, G. Wu, W. J. Yuan, T. W. Yuan, W. Liu, Z. J. Li, D. S. He, Y. Wang, X. S. Zheng, J. C. Dong, C. R. Chang, J. Luo, S. Q. Wei, W. X. Li, P. Strasser, Y. D. Li, Y. E. Wu;
Nat. Catal. 2 (2019) 304-313 (PDF)
(116) Metal Support Interaction Controlled Migration and Coalescence of Supported Particles
S. L. Hu, W. X. Li;
Sci. China-Technol. Sci. 62 (2019) 762-772 (PDF)
(115) First-Principles Kinetic Study for Ostwald Ripening of Late Transition Metals on TiO2(110)
Q. X. Wan, S. L. Hu, J. N. Dai, C. Q. Chen, W. X. Li;
J. Phys. Chem. C 123 (2019) 1160–1169 (PDF)
(114) Disentangling the size-dependent geometric and electronic effects of palladium nanocatalysts beyond selectivity
H. W. Wang, X. K. Gu, X. S. Zheng, H. B. Pan, J. F. Zhu, S. Chen, L. N. Cao, W. X. Li, J. L. Lu;
Sci. Adv. 5 (2019) eaat6413(PDF)
(113) First-principles kinetics study of carbon monoxide promoted Ostwald ripening of Au particles on FeO/Pt(111)
S. L. Hu, R. H. Ouyang, W. X. Li;
J. Energy Chem. 30 (2019) 108-113 (PDF)
(112) Understanding Surface Catalyzed Decomposition Reactions Using a Chemical Pathway Analysis
R. Wells, X. K. Gu, W. X. Li, R. Skodje;
J. Phys. Chem. C 122 (2018) 28158–28172 (PDF)
(111) Structures and stability of adsorbed methanol on TiO2(110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation
K. J. Sun, H. Y. Su, W. X. Li;
Theor. Chem. Acc. 137 (2018) 128 (PDF)
(110) First-Principles and Microkinetic Simulation Studies of Structure Sensitivity of Cu Catalyst for Methanol Steam Reforming
S. S. Wang, X. K. Gu, H. Y. Su, W. X. Li;
J. Phys. Chem. C 122 (2018) 10811–10819 (PDF)
(109) First-principles Microkinetic Study of Methanol Synthesis on ZnCu(221) Surfaces
S. S. Wang, M. Z. Jian, H. Y. Su, W. X. Li;
Chin. J. Chem. Phys. 31 (2018) 284-290 (PDF)
(108) Metal-Free Nitrogen- and Boron-Codoped Mesoporous Carbons for Primary Amides Synthesis from Primary Alcohols via Direct Oxidative Dehydrogenation
S. S. Shang, P. P. Chen, L. Y. Wang, Y. Lv, W. X. Li, S. Gao;
ACS Catal. 8 (2018) 9936–9944 (PDF)
(107) Influence of Particle Size Distribution on Life Time and Thermal Stability of Ostwald Ripening of Supported Particles
S. L. Hu, W. X. Li;
ChemCatChem 10 (2018) 2900-2907 (PDF)
(106) Theoretical Investigation of Metal Support Interaction on Ripening Kinetics of Supported Particles
S. L. Hu, W. X. Li;
ChemNanoMat 4 (2018) 510-517 (PDF)
(105) Differentiating Intrinsic Reactivity of Copper, Copper–Zinc Alloy, and Copper/Zinc Oxide Interface for Methanol Steam Reforming by First-Principles Theory
S. S. Wang, H. Y. Su, X. K. Gu, W. X. Li;
J. Phys. Chem. C 121 (2017) 21553–21559 (PDF)
(104) Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first‐principles study
C. Q. Huang, W. X. Li;
Chin. J. Catal. 38 (2017) 1736–1748 (PDF)
(103) The most active Cu facet for low-temperature water gas shift reaction
Z. H. Zhang, S. S. Wang, R. Song, T. Cao, L. F. Luo, X. Y. Chen, Y. X. Gao, J. Q. Lu, W. X. Li, W. X. Huang;
Nat. Commun. 8 (2017) 488 (PDF)
(102) Water-soluble Au13 clusters protected by binary thiolates: Structural accommodation and the use for chemosensing
W. H. Ding, C. Q. Huang, L. M. Guan, X. H. Liu, Z. X. Luo, W. X. Li;
Chem. Phys. Lett. 676 (2017) 18-24 (PDF)
(101) First-principles study of single transition metal atoms on ZnO for the water gas shift reaction
X. K. Gu, C. Q. Huang, W. X. Li;
Catal. Sci. Technol. 7 (2017) 4294-4301 (PDF) with Correction (PDF)
(100) First-principles study of structure sensitivity of chain growth and selectivity in Fischer-Tropsch synthesis using HCP cobalt catalysts
H. Y. Su, Y. H. Zhao, J. X. Liu, K. J. Sun, W. X. Li;
Catal. Sci. Technol. 7 (2017) 2967-2977 (PDF) Highlighted as one of 2017 HOT articles
(99) Phase-Selective Syntheses of Cobalt Telluride Nanofleeces for Efficient Oxygen Evolution Catalysts
Q. Gao, C. Q. Huang, Y. M. Ju, M. R. Gao, J. W. Liu, D. An, C. H. Cui, Y. R. Zheng, W. X. Li, S. H. Yu;
Angew. Chem. Int. Ed. 56 (2017) 7769–7773 (PDF)
(98) Reconstruction of the Wet Chemical Synthesis Process: The Case of Fe5C2 Nanoparticles
S. Y. Yao, C. Yang, H. B. Zhao, S. W. Li, L. L. Lin, W. Wen, J. X. Liu, G. Hu, W. X. Li, Y. L. Hou, D. Ma;
J. Phys. Chem. C 121 (2017) 5154–5160 (PDF)
(97) Chemical Insights into the Design and Development of Face-Centered Cubic Ruthenium Catalysts for Fischer–Tropsch Synthesis
W. Z. Li, J. X. Liu, J. Gu, W. Zhou, S. Y. Yao, R. Si, Y. Guo, H. Y. Su, C. H. Yan, W. X. Li, Y. W. Zhang, D. Ma;
J. Am. Chem. Soc. 139 (2017) 2267-2276 (PDF)
(96) Carbon induced selective regulation of cobalt-based Fischer–Tropsch catalysts by ethylene treatment
P. Zhai, P. P. Chen, J. l. Xie, J. X. Liu, H. B. Zhao, L. L. Lin, B. Zhao, H. Y. Su, Q. J. Zhu, W. X. Li, D. Ma;
Faraday Discuss. 197 (2017) 207-224 (PDF)
(95) Water-Mediated Mars–Van Krevelen Mechanism for CO Oxidation on Ceria-Supported Single-Atom Pt1 Catalyst
C. L. Wang, X. K. Gu, H. Yan, Y. Lin, J. J. Li, D. D. Liu, W. X. Li, J. L. Lu;
ACS Catal. 7 (2017) 887-891 (PDF)
(94) Surface segregation and oxidation of Pt3Ni(1 1 1) alloys under oxygen environment
H. C. Lee, B. M. Kim, C. K. Jeong, R. Toyoshima, H. Kondoh, T. Shimada, K. Mase, B. Mao, Z. Liu, H. Lee, C. Q. Huang, W. X. Li, P. N. Ross, B. S. Mun;
Catal. Today 260 (2016) 3-7 (PDF)
(93) Theoretical study of crystal phase effect in heterogeneous catalysis
J. X. Liu, W. X. Li;
WIREs Comput. Mol. Sci. 6 (2016) 571–583 (PDF)
(92) Establishing and Understanding Adsorption–Energy Scaling Relations with Negative Slopes
H. Y. Su, K. J. Sun, W. Q. Wang, Z. H. Zeng, F. Calle-Vallejo, W. X. Li;
J. Phys. Chem. Lett. 7 (2016) 5302-5306 (PDF)
(91) CO Dissociation on Face-Centered Cubic and Hexagonal Close-Packed Nickel Catalysts: A First-Principles Study
J. X. Liu, B. Y. Zhang, P. P. Chen, H. Y. Su, W. X. Li;
J. Phys. Chem. C 120 ( 2016) 24895-24903 (PDF)
(90) Robust Phase Control through Hetero-Seeded Epitaxial Growth for Face-Centered Cubic Pt@Ru Nanotetrahedrons with Superior Hydrogen Electro-Oxidation Activity
J. Gu, Y. Guo, Y. Y. Jiang, W. Zhu, Y. S. Xu, Z. Q. Zhao, J. X. Liu, W. X. Li., C. H. Jin, C. H. Yan, Y. W. Zhang;
J. Phys. Chem. C 119 (2015) 17697-17706 (PDF)
(89) Direct Imaging Single Methanol Molecule Photocatalysis on Titania
D. Wei, X. C. Jin, C. Q. Huang, D. X. Dai, Z. B. Ma, W. X. Li, X. M. Yang;
J. Phys. Chem. C 119 (2015) 17748-17754 (PDF)
(88) High Alcohols Synthesis via Fischer–Tropsch Reaction at Cobalt Metal/Carbide Interface
Y. P. Pei, J. X. Liu, Y. H. Zhao, Y. J. Ding, T. Liu, W. D. Dong, H. J. Zhu, H. Y. Su, L. Yan, J. L. Li, W. X. Li;
ACS Catal. 5 (2015) 3620-3624 (PDF)
(87) Energetics and Core Level Shifts of Anion-Doped TiO2 Photocatalysts: a First Principles Study
W. C. Ding, W. X. Li;
Chin. J. Catal. 36 (2015) 181-187 (PDF)
(86) Supported Single Pt1/Au1 Atoms for Methanol Steam Reforming
X. K. Gu, B. T. Qiao, C. Q. Huang, W. C. Ding, K. J. Sun, E. S. Zhan, T. Zhang, J. Y. Liu, W. X. Li;
ACS Catal. 4 (2014) 3886–3890 (PDF)
(85) Co–Co2C and Co–Co2C/AC Catalysts for Hydroformylation of 1-Hexene under Low Pressure: Experimental and Theoretical Studies
W. D. Dong, J. X. Liu, H. J. Zhu, Y. J. Ding, Y. P. Pei, J. Liu, H. Du, M. Jiang, T. Liu, H. Y. Su, W. X. Li;
J. Phys. Chem. C 118 (2014) 19114–19122 (PDF)
(84) First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)
W. C. Ding, W. X. Li;
Chin. J. Catal. 35 (2014) 1937-1943 (PDF)
(83) Following Molecules through Reactive Networks: Surface-Catalyzed Decomposition of Methanol on Pd(111), Pt(111), and Ni(111)
Z. C. Kramer, X. K. Gu, D. Y. Zhou, W. X. Li, R. T. Skodje;
J. Phys. Chem. C 118 (2014) 12364–12383 (PDF)
(82) Single Pd Atom Embedded in CeO2(111) for NO Reduction with CO: A First-Principles Study
W. C. Ding, X. K. Gu, H. Y. Su, W. X. Li;
J. Phys. Chem. C 118 (2014) 12216-12223 (PDF)
(81) CO and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium, Palladium and Platinum: an Ab Initio Thermodynamics Study
B. Goldsmith, E. Sanderson, R. H. Ouyang, W. X. Li;
J. Phys. Chem. C 118 (2014) 9588-9597 (PDF)
(80) Crystal Plane-controlled Selectivity of Cu2O Catalysts in Propylene Oxidation with Molecular Oxygen
Q. Hua, T. Cao, X. K. Gu, J. Q. Lu, Z. Q. Jiang, X. R. Pan, L. F. Luo, W. X. Li, W. X. Huang;
Angew. Chem. Int. Ed. 53 (2014) 4856–4861 (PDF)
(79) Stability of polar ZnO surfaces studied by pair potential method and local energy density method
K. J. Sun, H. Y. Su, W. X. Li;
Theo. Chem. Acc. 133 (2014) 1427 (PDF)
(78) A first-principles study of C=O bond scission in multi-atomic molecules on flat and stepped metal surfaces
Y. H. Zhao, J. X. Liu, H. Y. Su, K. J. Sun, W. X. Li;
ChemCatChem 6 (2014) 1755-1762 (PDF )
(77) Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction Conditions
R. H. Ouyang, J. X. Liu, W. X. Li;
J. Am. Chem. Soc. 135 (2013) 1760-1771 (PDF )
(76) Crystallographic Dependence of CO Activation on Cobalt Catalysts: HCP versus FCC
J. X. Liu, H. Y. Su, D. P. Sun, B. Y. Zhang, W. X. Li;
J. Am. Chem. Soc. 135 (2013) 16284–16287 (PDF)
(75) Platinum-modulated Cobalt NanoCatalysts for Low Temperature Aqueous Phase Fischer-Tropsch Synthesis
H. Wang, W. Zhou, J. X. Liu, R. Si , G. Sun, M. Q. Zhong , H. Y. Su, H. B. Zhao, J. A. Rodriguez, S. J. Pennycook, J. C. Idrobo, W. X. Li, Y. Kou, D. Ma;
J. Am. Chem. Soc. 135 (2013) 4149-4158 (PDF)
(74) Mechanistic Studies of Water Electrolysis and Hydrogen Electro-Oxidation on High Temperature Ceria-Based Solid Oxide Electrochemical Cells
C. J. Zhang, M. Grass, Y. Yu, C. Dejoie, W. C. Ding, K. Gaskell, N. Jabeen, Y. P. Hong, A. Shavorskiy, H. Bluhm, W. X. Li, G. Jackson, Z. Hussain, Z. Liu, B. Eichhorn;
J. Am. Chem. Soc. 135 (2013) 11572–11579 (PDF)
(73) Growth of Single- and Bi-layer ZnO on Au(111) and Interaction with Copper
X. Y. Deng, K. Yao, K. J. Sun, W. X. Li, J. Lee, C. Matranga;
J. Phys. Chem. C 117 (2013) 11211–11218 (PDF)
(72) Structure sensitivity of CO methanation on Co (0001), (1012) and (1120) surfaces: Density Functional Theory calculations
J. X. Liu, H. Y. Su, W. X. Li;
Catal. Today 215 (2013) 36-42 (PDF)
(71) A First-Principles Study of Structural, Electronic Properties and Oxygen Binding of FeO/Pt(111) and FeO2/Pt(111)
D. P. Sun, W. X. Li;
Chin. J. Catal. 34 (2013) 973–978 (PDF)
(70) Ab initio atomistic thermodynamics study of Pt3Ni(111) surface under oxygen environments
D. P. Sun, Y. H. Zhao, H. Y. Su, W. X. Li;
Chin. J. Catal. 34 (2013) 1434–1442 (PDF)
(69) First-Principles Study of Water Activation on Cu-ZnO Catalysts
K. Yao, S. S. Wang, X. K. Gu, H. Y. Su, W. X. Li;
Chin. J. Catal. 34 (2013) 1705-1711 (PDF)
(68) CO induced change of adsorption site and charge of Au adatom on FeO(111)/Ru(0001)
R. H Ouyang, W. X. Li;
Chin. J. Catal. 34 (2013) 1820-1825 (PDF)
(67) Density functional theory study of ethylene hydroformylation on Rh(111) and RhCu(111) surface
X. F. Ma, Y. H. Zhao, H. Y. Su, W. X. Li;
Chin. J. Catal. 33 (2012), 1706-1711 (PDF)
(66) Effect of Pd Doping on Water Dissociation on ZnO(11-20) Surface
X. K. Gu, W. C. Ding, C. Q. Huang, W. X. Li;
Chin. J. Catal. 33 (2012) 1427-1431 (PDF)
(65) In- and Out-Dependent Interactions of Iron with Carbon Nanotubes
L. Yu, W. X. Li, X. L. Pan, X. H. Bao;
J. Phys. Chem. C 116 (2012) 16461-16466 (PDF)
(64) Theoretical Study of the Role of a Metal–Cation Ensemble at the Oxide–Metal Boundary on CO Oxidation
D. P. Sun, X. K. Gu, R. H. Ouyang, H. Y. Su, Q. Fu, X. H. Bao, W. X. Li;
J. Phys. Chem. C 116 (2012) 7491-7498 (PDF)
(63) Progress in studies of graphene growth mechanism on transition-metal surfaces (in Chinese,Invited Review Article)
X. F. Ma, K. J. Sun and W. X. Li;
Chinese Sci. Bull. 57 (2012) 987-994 (PDF)
(62) Kinetic study of acid-catalyzed cellulose hydrolysis in 1-butyl-3-methylimidazolium chloride
Z. H. Zhang, W. Q. Wang, X. Y. Liu, W. X. Li, H. B. Xie, Z. B. Zhao;
Bioresource Technology 112 (2012) 151-155 (PDF)
(61) CO oxidation at the perimeters of an FeO/Pt(111) interface and how water promotes the activity: A first-principles study
X. K. Gu, R. H. Ouyang, D. P. Sun, H. Y. Su, W. X. Li;
ChemSusChem 5 (2012) 871-878 (PDF)
(60) Structural and electronic properties of cobalt carbide Co2C and its surface stability: Density functional theory study
Y. H. Zhao, H. Y. Su, K. J. Sun, J. X. Liu, and W. X. Li;
Surf. Sci. 606 (2012) 598-604 (PDF)
(59) Force Reversed Method for Locating Transition States
K. J. Sun, Y. H. Zhao, H. Y. Su, W. X. Li;
Theo. Chem. Acc. 131 (2012) 1118 (PDF)
(58) Rh Decorated Cu Alloy Catalyst for Improved C Oxygenates Formation from Syngas
Y. H. Zhao, M. M. Yang, D. P. Sun, H. Y. Su, K. J. Sun, X. F. Ma, X. H. Bao, W. X. Li;
J. Phys. Chem. C. 115 (2011) 18247 (PDF)
(57) First-principles study of the adsorption of Au atom, Au2 and Au4 clusters on FeO/Pt(111)
R. H. Ouyang, W. X. Li;
Phys. Rev. B. 84 (2011) 165403 (PDF)
(56) In-situ Oxidation Study of Pt(110) and its Interaction with CO
D. R. Butcher, M. E. Grass, Z. H. Zeng, F. Aksoy, H. Bluhm, W. X. Li, B. S. Mun, G. A. Somorjai, Z. Liu;
J. Am. Chem. Soc. 133 (2011) 20319-20325 (PDF)
(55) Carbon Chain Growth via Formyl Insertion on Rh and Co Catalysts in Syngas Conversion
Y. H. Zhao, K. J. Sun, X. F. Ma, J. X. Liu, D. P. Sun, H. Y. Su, W. X. Li;
Angew. Chem. Int. Ed. 50 (2011) 5335-5338 (PDF)
(54) Towards N-doped graphene via solvothermal synthesis
D. H. Deng, X. L. Pan, Y. Cui, L. Yu, J. Qi, W.X. Li, Q. Fu, G. Q. Sun, X. H. Bao;
Chem. Mater. 23(5) (2011) 1188-1193 (PDF)
(53) Size-selective carbon nano-clusters as precursors to the growth of epitaxial graphene
B. Wang, X. F. Ma, M. Caffio, R. Schaub, W.X. Li;
Nano Lett. 11(2) (2011) 424-430 (PDF)
(52) Structure evolution of Pt-3d transition metal alloys under reductive and oxidizing conditions and effect on the CO oxidation: a first-principles study
H. Y. Su, X. K. Gu, X. F. Ma, Y. H. Zhao, X. H. Bao, W.X. Li;
Catalysis Today 165 (2011) 89-95 (PDF)
(51) Carbon Monoxide Adsorption and Dissociation on Mn decorated Rh(111) and Rh(553) Surfaces: A first-principles study
X. F. Ma, H. Y. Su, W. X. Li;
Catal. Today 160 (2011) 228-233 (PDF)
(50) First-Principles Study on the Origin of the Different Selectivities for Methanol Steam Reforming on Cu(111) and Pd(111)
X. K. Gu and W. X. Li;
J. Phys. Chem. C. 114 (2010) 21539-21547 (PDF)
(49) Interface confined ferrous centers for catalytic oxidation
Q. Fu, W. X. Li, Y. X. Yao, H. Y. Liu, H. Y. Su, D. Ma, X. K. Gu, L. M. Chen, Z. Wang, H. Zhang, B. Wang, X. H. Bao;
(48) A First Principles Study of Hydrogen Absorption on Mg(0001) and Formation of Magnesium Hydride
T. Jiang, L. X. Sun and W. X. Li;
Phys. Rev. B 81 (2010) 035416-9 (PDF)
(47) Theory of Nitride Oxide Adsorption on Transition Metal (111) Surfaces: A First-Principles Investigation
Z. H. Zeng, J. L. F. Da Silva, W. X. Li;
Phys. Chem. Chem. Phys 12 (2010) 2459 - 2470 (PDF)
(46) First-principles calculation of core-level binding energy shift in surface chemical processes
Z. H. Zeng, X. F. Ma, W. C. Ding and W. X. Li;
Sci. China Chem. 53 (2010) 402-410 (PDF)
(45) Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) surface
Z. H. Zeng, J. L. F. Da Silva and W. X. Li;
Phys. Rev. B 81 (2010) 085408-5 (PDF)
(44) Band structure and Fermi surface of atomically uniform lead films
S. L. He, Z. H. Zeng, M. Arita, M. Sawada, K. Shimada, S. Qiao, G. L. Li, W. X. Li, Y. F. Zhang, Y. Zhang, X. C. Ma, J. F. Jia, Q. K. Xue, Q. J. Jia, H. H. Huang, H. Namatame, M. Taniguchi;
New. J. Phys. 12 (2010) 113034-9 (PDF)
(43) In Situ UV Raman Spectroscopic Study on the Synthesis Mechanism of AlPO-5
F. T. Fan, Z. C. Feng, K. J. Sun, M. L. Guo, Q. Guo, Y. Song, W. X. Li, C. Li;
Angew. Chem. Int. Ed. 48 (2009) 8743-8747 (PDF)
(42) A First-Principles Investigation of Surface and Subsurface H Adsorption on Ir(111)
H. Zhang and W. X. Li;
J. Phys. Chem. C 113 (2009) 21361-21367 (PDF)
(41) A Density Functional Theory Study of the Energetics, Electronic Structures, and Core Level Shifts of NO Adsorption on the Pt(111) Surface
Z. H. Zeng, J. L. F. Da Silva, H. Q. Deng, W. X. Li;
Phys. Rev. B 79 (2009) 205413-13 (PDF)
(40) Reversible structural modulation of Fe-Pt bimetallic surface and itseffect on reactivity
T. Ma, Q. Fu, H. Y. Su, H. Y. Liu, Y. Cui, Z. Wang, R. T. Mu, W. X. Li, X. H. Bao;
ChemPhysChem 10 (2009) 1013-1016 (PDF)
(39) A first-principles study of carbon monoxide oxidation on Ag(111) in presence of subsurface oxygen and stepped Ag(221)
H. Y. Su, Z. H. Zeng, X. H. Bao, W. X. Li;
J. Phys. Chem. C 13 (2009) 8266-8272 (PDF)
(38) A first-principles study on the behavior of HCl inside SWCNT
T. Liang, W. X. Li, H. Zhang;
J. Mol. Struc.-THEOCHEM 905 (2009) 44-47 (PDF)
(37) Resonance Raman spectrum of Fe-AlPO4-5
K. J. Sun, W. X. Li, Z. C. Feng, C. Li;
Acta. Phys. Chim. Sin. 25 (2009) 606-610 (PDF)
(36) Cooperative activation in ring-opening hydrolysis of epoxides by Co-salen complexes: A first principle density functional theory study
K. J. Sun, W. X. Li, Z. C. Feng, C. Li;
Chem. Phys. Lett. 470 (2009) 259-263 (PDF)
(35) Atomic and molecular adsorption on Rh-Mn alloy surface: a first principles study
X. F. Ma, H. Q. Deng, M. M. Yang, W. X. Li;
J. Chem. Phys. 129 (2008) 244711-8 (PDF)
(34) The effect of water on CO oxidation on Ag(111) and Au(111) surfaces: A first principle study
H. Y. Su, M. M. Yang, X. H. Bao, W. X. Li;
J. Phys. Chem. C 112 (2008) 17303-17310 (PDF)
(33) Framework Fe ions in Fe-ZSM-5 zeolite studied by UV resonance Raman spectroscopy and density functional theory calculations
K. J. Sun, F. T. Fan, H. A. Xia, Z. C. Feng, W. X. Li, C. Li;
J. Phys. Chem. C 112 (2008) 16036-16041 (PDF)
(32) Step enhanced dehydrogenation of ethanol on Rh
A. Resta, J. Gustafson, R. Westerstrom, A. Mikkelsen, E. Lundgren and J. N. Andersen, M. M. Yang, X. F. Ma, X. H. Bao, W. X. Li;
Surf. Sci. 602 (2008) 3057-3063 (PDF)
(31) Hydrolysis of ball milling Al–Bi–hydride and Al–Bi–salt mixture for hydrogen generation
M. Q. Fan, F. Xua, L. X. Suna, J. N. Zhao, T. Jiang, W. X. Li;
J. Alloy. Comp. 460 (2008) 125-129 (PDF)
(30) Density function theory Study of CO catalytic oxidation on Pt(111) Pt3Ni(111) surfaces
H. Y. Su, W. X. Li, X. H. Bao;
Chin. J. Catal. 29 (2008) 683-686 (PDF)
(29) Wavevector-dependent quantum-size effect in electron decay length at Pb thin film surfaces
X. Liu, S. B. Zhang, X. C. Ma, J. F. Jia, Q. K. Xue, X. H. Bao, W. X. Li;
Appl. Phys. Lett. 93 (2008) 093105-3 (PDF)
(28) Direct spectroscopic observation of Fe(III);phenolate complex formed from the reaction of benzene with peroxide species on Fe/ZSM-5 at room temperature
H. A. Xia, K. Q. Sun, K. J. Sun, Z. C. Feng, W. X. Li, C. Li;
J. Phys. Chem. C. 112 (2008) 9001-9005 (PDF)
(27) Oxidation of Ir(111): from O-Ir-O trilayer to bulk oxide formation
Y. B. He, A. Stierle, W. X. Li, A. Farkas, N. Kasper, H. Over;
J. Phys. Chem. C. 112 (2008) 11946-11953 (PDF)
(26) Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations
H. Y. Su, X. H. Bao, W. X. Li;
J. Chem. Phys. 128 (2008) 194707-7 (PDF)
(25) A density functional theory study on co-adsorption of CO and O on Rh(111) surface
M. M. Yang, X. H. Bao, W. X. Li;
Chin. J. Catal. 29 (2008) 75-80 (PDF)
(24) Oxidation of platinum surfaces and reaction with carbon monoxide (Topical Review)
W. X. Li;
J. Phys. Condens. Matt. 20 (2008) 184002-7 (PDF)
(23) Unique reactivity of confined metal atoms on silicon substrate
Y. X. Yao, X. Liu, Q. Fu, W. X. Li, D. L. Tan, X. H. Bao;
ChemPhysChem 9 (2008) 975-979 (PDF)
(22) Chemical Processes on Solid Surfaces—Introduction to the 2007 Nobel Prize in Chemistry
X. F. Ma, H. Q. Deng, W. X. Li;
Sci. &Techn. Rev. 25 (2007) 25-29 (in Chinese) (PDF)
(21) Density Functional Theory Study of Hydrogen Dissociation on Ni-Doped Magnesium (0001) surface
T. Jiang, H. L. Chu, Y. N, Qi, W. X. Li, L. X. Sun;
Chin. J. Cata. 28 (2007) 1107-1111 (PDF)
(20) The improved electrochemical properties of novel La–Mg–Ni-based hydrogen storage composites
H. L. Chu, S. J. Qiu, L. X. Sun, Y. Zhang, F. Xu, T. Jiang, W. X. Li, M. Zhu, W. Y. Hu;
Electrochim. Acta 52 (2007) 6700-6706 (PDF)
(19) Role of surface elastic relaxations in an O-induced nanopattern on Pt(110)-(1x2)
S. Helveg, W. X. Li, N. C. Bartelt, S. Horch, E. Laegsgaard, B. Hammer and F.Besenbacher;
Phys. Rev. Lett. 98 (2007) 115501-4 (PDF)
(18) Experimental observation of quantum oscillation of surface chemical reactivities
X. C. Ma, P. Jiang, Y. Qi, J. F. Jia, Y. Yang, W. H. Duan, W. X. Li, X. H. Bao, S. B. Zhang, Q. K. Xue;
Proc. Nat. Acad. Sci. U.S.A. 104 (2007) 9204-9208 (PDF)
(17) First principles study of ethanol adsorption and formation of hydrogen bond on Rh(111) surface
M. M. Yang, X. H. Bao, W. X. Li ;
J. Phys. Chem. C 111 (2007) 7403-7410 (PDF)
(16) Density functional theory study of CHx (x=1-3)adsorption on clean and CO pre-covered Rh(111) surfaces
M. M. Yang, X. H. Bao, W. X. Li;
J. Chem. Phys. 127 (2007) 024705-10 (PDF)
(15) Structure and activity of oxidized Pt(110) and alpha-PtO2
T. M. Pedersen, W. X. Li, B. Hammer;
Phys. Chem. Chem. Phys. 8 (2006) 1566 - 1574 (PDF)
(14) Density function theory calculation of oxygen adsorption on Au (111) surface
Z. H. Zeng , H. Q. Deng , W. X. Li, W. Y. Hu;
Act. Phys. Sin. 55 (2006) 3157-3164 (in Chinese) (PDF)
(13) Reactivity of gas/metal/metal-oxide three-phase boundary; the CO oxidation reaction at the Pt(111)-c(4x2)-2CO/α-PtO2 phase
W. X. Li, B. Hammer;
Chem. Phys. Lett. 409 (2005) 1-7 (PDF)
(12) One-dimensional PtO2 Oxide at Pt Steps: formation and reaction with CO
J. G. Wang, W. X. Li, M. Borg, J. Gustafson, A. Mikkelsen, T. M. Pedersen, E. Lundgren, J. Weissenrieder, J. Klikovits, M. Schmid, B. Hammer, J. N. Andersen;
Phys. Rev. Lett. 95 (2005) 256102-4 (PDF)
(11) Two-step reaction on a strained, nanoscale segmented surface
C. Africh, F. Esch, W. X. Li, M. Corso, B. Hammer, R. Rosei, G. Comelli;
Phys. Rev. Lett. 93 (2004) 126104-4(PDF)
(10) Oxidation of Pt(110)
W. X. Li, L. Österlund, E. K. Vestergaard, R.T. Vang, J. Matthiesen, T.M. Pedersen, E. Lægsgaard, B.;
Phys. Rev. Lett. 93 (2004) 146104-4(PDF)
(9) CO desorption rate dependence on CO partial pressure over platinum fuel cell catalysts
J. C. Davies, R. M. Nielsen, L. B. Thomsen, I. Chorkendorff, á. Logadóttir, Z. Lodziana, J. K. Nørskov, W. X. Li, B. Hammer, S. R. Longwitz, J. Schnadt E. K. Vestergaard, R. T. Vang, and F. Besenbacher;
Fuel Cells 4 (2004) 309-319(PDF)
(8) Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst
W. X. Li, C. Stampfl, M. Scheffler;
Phys. Rev. Lett. 90 (2003) 256102-4 (PDF)
(7) Sub-surface oxygen and surface oxide formation at Ag(111): density functional theory investigation
W. X. Li, C. Stampfl, M. Scheffler;
Phys. Rev. B 67 (2003) 045408-16(PDF)
(6) Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics
W. X. Li, C. Stampfl, M. Scheffler;
Phys. Rev. B 68 (2003) 165412-15(PDF)
(5) The role of sub-surface oxygen in oxide formation at transition metal surfaces
M. Todorova, W. X. Li, M.V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, M. Scheffler;
Phys. Rev. Lett. 89 (2002) 096103-4 (PDF)
(4) Oxygen adsorption on Ag(111): density functional theory investigation
W. X. Li, C. Stampfl, M. Scheffler;
Phys. Rev. B 65 (2002) 075407-19(PDF)
(3) Elasticity, stability and ideal strength of beta-SiC in plane-wave-based ab initio calculations
W. X. Li, T. C. Wang;
Phys. Rev. B 59 (1999) 3993-4001 (PDF)
(2) Theoretical investigation of epitaxial deformation and hcp-bcc transition of alkali metals
W. X. Li, T. C. Wang;
Phys. Rev. B 60 (1999) 11954-11962( PDF)
(1) Ab initio investigations of elasticity and stability of aluminum
W. X. Li, T. C. Wang;
J. Phys. Condens. Matter 10 (1998) 9889–9904( PDF)