PUBLICATION
2016 - 2020 (USTC/China)
(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. 50 (020) 844-851 (PDF)
(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) 14434-14442 (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)
