Wei An

Name

Wei An (安炜)

Title

Professor

Office

Rm 3421, No.3 Training Building

Tel

+86 21 67874046

Email

weian@sues.edu.cn

Research Interests

DFT calculations and microkinetic modeling of catalytic reactions and rational design of advanced catalyst for sustainable chemistry and energy conversion:

(1) Electrocatalytic reactions and electrode materials

(2) Catalytic upgrading reactions of bio-oils

(3) Structural evolution of metal nanoparticles

Metal/oxide interface effects

Education

Ph.D., Computational Chemistry, University of Nebraska-Lincoln, USA (2008)

M.S., Physical Chemistry, Shanxi Institute of Coal Chemistry, Chinese Academy of Sciences (1993)

B.S., Analytical Chemistry, Lanzhou University, China (1987)

Professional Experience

Professor, Shanghai University of Engineering Science (2015-)

Research Associate, Brookhaven National Laboratory, USA (2012-2015)

Postdoctoral Research Associate, University of Oklahoma, USA (2010-2012)

Postdoctoral Research Associate, University of Alabama, USA (2008-2010)

Senior Research Scientist, Shanghai Research Institute of Petrochemical Technology, SINOPEC (1993-2002)

Junior Research Scientist, Shanxi Institute of Coal Chemistry, Chinese Academy of Sciences (1987-1990)

Research Project

1. Hydrodeoxygenation of Lignin-Derived Phenolics over Ni- and Pt-based Catalysts

2. Two-Dimensional Graphene-Like Structures for Electrochemical Reduction of CO₂ and N₂

Honors & Awards

Top talents in Songjiang District, Shanghai (5^th Session)

Selected Publications

1. Cong Fangand Wei An*, Single-Metal-Atom Site with High-Spin State Embedded in Defective BN Nanosheet Promotes Electrocatalytic Nitrogen Reduction, Nano Res. , 2021, 14, 4211–4219.

2. Miaomiao He, Wei An*, Yuanqiang Wang, Yong Men, Shuang Liu, Hybrid Metal-Boron Diatomic Site Embedded in C₂N Monolayer Promotes C-C Coupling in CO₂ Electroreduction, Small, 2021, 17 (42), 2104445; Small 17 (42), 2170218 (Cover).

3. Ranran Liu, Wei An*, Stepped M@Pt(211) (M = Co, Fe, Mo) single-atom alloys promote deoxygenation of lignin-derived phenolics: mechanism, kinetics and descriptor, Catal. Sci. Technol., 2021, 8, 2146–2158.

4. Haimei Liu^#, Qingliang Huang^#, Wei An*, Yuanqiang Wang, Yong Men, Shuang Liu, Dual-atom active sites embedded in two-dimensional C2N for efficient CO2 electroreduction: A computational study, J. Energy Chem., 2021, 61, 507-516.

5. Yuanyuan Du and Wei An*, Effects of Uniaxial Lattice Strain and Explicit Water Solvation on CO2 Electroreduction over a Cu Electrode: A Density Functional Theory Perspective, J. Phys. Chem. C, 2021, 125, 9138-9149.

6. Rui Zuo^#, Jingwen Zhou^#, Qingliang Huang, Cong Fang, Wei An*, Hydrogenolysis of asymmetric Caryl–O–Calkyl bonds in Bio-Oils over alloyed catalysts: A theoretical insight, J. Phys. Chem. C, 2020, 124, 28052-28060.

7. Jingwen Zhou and Wei An*, Unravelling the role of oxophilic metal in promoting the deoxygenation of catechol on Ni-based alloy catalysts, Catal. Sci. Technol. , 2020, 10, 6849-6859.

8. Yonghao Feng, Wei An*, Zeming Wang, Yuanqiang Wang, Yong Men, Yuanyuan Du, Electrochemical CO2 Reduction Reaction on M@Cu(211) Bimetallic Single-Atom Surface Alloys: Mechanism, Kinetics, and Catalyst Screening, ACS Sustainable Chem. Eng., 2020, 8, 210-222.

9. Lijun Sui, Wei An*, Yonghao Feng, Zeming Wang, Jingwen Zhou, Seung Hyun Hur*, Bimetallic Pd-Based surface alloys promote electrochemical oxidation of formic acid: Mechanism, kinetics and descriptor, J. Power Sources, 2020, 451, 227830.

10. Qingliang Huang^#, Haimei Liu^#, Wei An*, Yuanqiang Wang, Yonghao Feng, Yong Men, Synergy of Metallic NiCo Dimer Anchored on C2N-Graphene Matrix Promotes Electrochemical CO2 Reduction Reaction, ACS Sustainable Chem. Eng., 2019, 7, 19113-19121.

11. Zeming Wang, Wei An*, Yangang Sun, Mark S. Hybertsen, Probing Structural Reconstruction of Metal Nanoparticles under Annealing and Water Vapor Conditions: A Theoretical Study, J. Phys. Chem. C, 2019, 123, 29783-29793.

12. Jingwen Zhou, Wei An*, Zeming Wang, Xin Jia, Hydrodeoxygenation of phenol over Ni-based bimetallic single-atom surface alloys: mechanism, kinetics and descriptor, Catal. Sci. Technol., 2019, 9, 4314-4326.

13. Xin Jia, Wei An*, Zeming Wang, Jingwen Zhou, Effect of Doped Metals on Hydrodeoxygenation of Phenol over Pt-Based Bimetallic Alloys: Caryl-OH Versus CaliphaticH-OH Bond Scission, J. Phys. Chem. C, 2019, 123,16873-16882.

14. Juan Yao, Yaru Zheng, Xin Jia, Lixuan Duan, Qiang Wu*, Cunping Huang, Wei An*, Qunjie Xu, Weifeng Yao*, Highly Active Pt3Sn{110}-Excavated Nanocube Cocatalysts for Photocatalytic Hydrogen Production, ACS Appl. Mater. Interfaces, 2019, 11, 25844-25853

15. Hao Wang, Wei An*, Xiaoyang Liu, C. Heath Turner*, Oxygen Reduction Reaction on Pt (111), Pt (221), and Ni/Au1Pt3(221) Surfaces: Probing Scaling Relationships of Reaction Energetics and Interfacial Composition, Chem. Eng. Sci., 2018, 184, 239–250.

16. Xin Jia, Wei An*, Adsorption of Monocyclic Aromatics on Transition Metal Surfaces: Insight into Variation of Binding Strength from First-Principles, J. Phys. Chem. C, 2018, 122, 21897-21909.

17. Xudong Cui, Wei An*, Xiaoyang Liu, Hao Wang, Yong Men, Jinguo Wang, C2N-graphene supported single-atom catalysts for CO2 electrochemical reduction reaction: mechanistic insight and catalyst screening, Nanoscale, 2018, 10, 15262-15272.

18. Xiaoyang Liu, Wei An*, C. Heath Turner, Daniel E. Resasco, Hydrodeoxygenation of m-cresol over bimetallic NiFe alloys: Kinetics and thermodynamics insight into reaction mechanism, J. Catal., 2018, 359, 272-286.

19. Xiaoyang Liu, Wei An*, Yixing Wang, C. Heath Turner, Daniel E. Resasco, Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity, Catal. Sci. Technol., 2018, 8, 2146–2158.

20. Wei An*, Predicting the structural evolution of Ge n−(3≤ n≤ 20) clusters: an anion photoelectron spectroscopy simulation, Phys. Chem. Chem. Phys., 2018, 20, 25746-25751.

21. Hao Wang, Wei An*, Promoting the oxygen reduction reaction with gold at step/edge sites of Ni@ AuPt core–shell nanoparticles, Catal. Sci. Technol., 2017, 7, 596-606.

22. Wei An∗, Yong Men, Jinguo Wang, Comparative study on hydrogenation of propanal on Ni(111) and Cu(111) from density functional theory, Appl. Surf. Sci., 2017, 394, 333–339.

23. Wei An*, Yong Men, Jinguo Wang, Ping Liu*, Interfacial and Alloying Effects on Activation of Ethanol from First-Principles, J. Phys. Chem. C 2017, 121, 5603−5611.

24. Feng Liu, Yong Men*, Jinguo Wang, Xiaoxiong Huang, Yuanqiang Wang, Wei An*, The Synergistic Effect to Promote the Direct Conversion of Bioethanol into Isobutene over Ternary Multifunctional CrxZnyZrzOn Catalysts, ChemCatChem, 2017, 9, 1758-1764.

25. Wei An*, Ping Liu*, The complex behavior of the Pd7 cluster supported on TiO2(110) during CO oxidation: adsorbate-driven promoting effect, Phys. Chem. Chem. Phys., 2016, 18, 30899-30902.

26. Wei An, Ping Liu*, Rationalization of Au concentration and distribution in AuNi@Pt core–shell nanoparticles for oxygen reduction reaction, ACS Catal., 2015, 5, 6328-6336.

27. Wei An*, The role of synergic interaction in transition state formation for the aldol reaction on a metal oxide catalyst: a DFT investigation, Phys. Chem. Chem. Phys., 2015, 17, 22529-22532.

28. Wei An, Fang Xu, Dario Stacchiola, Ping Liu*, Potassium-Induced Effect on the Structure and Chemical Activity of the CuxO/Cu(111) (x <= 2) Surface: A Combined Scanning Tunneling Microscopy and Density Functional Theory Study, ChemCatChem, 2015, 7, 3865-3872.

29. Haiqing Liu, Wei An, Yuanyuan Li, Anatoly I. Frenkel, Kotaro Sasaki, Christopher Koenigsmann, Dong Su, Rachel M. Anderson, Richard M. Crooks, Radoslav R. Adzic, Ping Liu, Stanislaus S. Wong*, In Situ Probing of the Active Site Geometry of Ultrathin Nanowires for the Oxygen Reduction Reaction, J. Am. Chem. Soc. 2015, 137, 12597-12609.

30. Wei An, Ashleigh E. Baber, Fang Xu, Markus Soldemo, Jonas Weissenrieder, Dario Stacchiola, Ping Liu*, Mechanistic Study of CO Titration on CuxO/Cu(111) (x <= 2) Surfaces, ChemCatChem, 2014, 6, 2364-2372.

31. Yu Zhang, Yu-Chi Hsieh, Vyacheslav Volkov, Dong Su, Wei An, Rui Si, Yimei Zhu, Ping Liu, Jia X. Wang*, and Radoslav R. Adzic*, High Performance Pt Monolayer Catalysts Produced via Core-Catalyzed Coating in Ethanol, ACS Catal., 2014, 4, 738−742.

32. Wei An, Ping Liu*, Size and Shape Effects of Pd@Pt Core-Shell Nanoparticles: Unique Role of Surface Contraction and Local Structural Flexibility, J. Phys. Chem. C 2013, 117, 16144-16149.

33. Kumudu Mudiyanselage, Wei An, Fan Yang, Ping Liu, Dario Stacchiola*, Selective molecular adsorption in sub-nanometer cages of a Cu2O surface oxide, Phys. Chem. Chem. Phys., 2013, 15, 10726-10731.

34. Wei An, C. Heath Turner*, One-Dimensional Ni-Based Nanostructures and Their Application as Solid Oxide Fuel Cell Anodes: A DFT Investigation, J. Phys. Chem. C 2013, 117, 1315−1322.

35. Yu-Chi Hsieh, Yu Zhang, Dong Su, Vyacheslav Volkov, Rui Si, Lijun Wu, Yimei Zhu, Wei An, Ping Liu, Ping He, Siyu Ye, Radoslav R. Adzic & Jia X. Wang*, Ordered bilayer ruthenium–platinum core-shell nanoparticles as carbon monoxide-tolerant fuel cell catalysts, Nat. Commun., 2013, 4:2466.

36. Wei-Ping Zhou*, Wei An, Dong Su, Robert Palomino, Ping Liu, Michael G. White, Radoslav R. Adzic, Electrooxidation of Methanol at SnOx−Pt Interface: A Tunable Activity of Tin Oxide Nanoparticles, J. Phys. Chem. Lett., 2012, 3, 3286-3290.

37. Surapas Sitthisa, Wei An, Daniel E. Resasco*, Selective conversion of furfural to methylfuran over silica-supported Ni-Fe bimetallic catalysts, J. Catal., 2011, 284, 90-101.

38. Wei An, Daniel Gatewood, Brett Dunlap, C. Heath Turner*, Catalytic activity of bimetallic nickel alloys for solid-oxide fuel cell anode reactions from density-functional theory, J. Power Sources, 2011, 196, 4724-4728.

39. Soubantika Palchoudhury, Wei An, Yaolin Xu, Ying Qin, Zhongtao Zhang, Nitin Chopra, Robert A. Holler, C. Heath Turner, Yuping Bao*, Synthesis and Growth Mechanism of Iron Oxide Nanowhiskers, Nano Lett., 2011, 11, 1141-1146.

40. Wei An, C. Heath Turner*, Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning, J. Phys. Chem. Lett., 2010, 1, 2269-2273.

41. B. Fu, W. An, C. H. Turner, and G. B. Thompson*, In Situ Thin Film Growth Stresses during Chemical Ordering, Phys. Rev. Lett., 2010, 105, 096101.

42. Wei An and C. Heath Turner*, Structural, electronic, and magnetic features of platinum alloy strings templated on a boron-doped carbon nanotube, Phys. Rev. B: Condens. Matter, 2010, 81.205433.

43. Yuping Bao*, Wei An, C. Heath Turner, Kannan M. Krishnan, The Critical Role of Surfactants in the Growth of Cobalt Nanoparticles, Langmuir, 2010, 26, 478-483.

44. Wei An, Lauren Wintzinger, C. Heath Turner*, Yuping Bao*, A combined computational/experimental study of fluorescent Au nanocluster complexes, Nano LIFE, 2010, 1, 133-143.

45. Wei An, X. C. Zeng, and C. Heath Turner*, First-principles study of methane dehydrogenation on a bimetallic Cu/Ni(111) surface, J. Chem. Phys., 2009, 131, 174702.

46. Wei An, C. Heath Turner*, Electronic structure calculations of gas adsorption on boron-doped carbon nanotubes sensitized with tungsten, Chem. Phys. Lett., 2009, 482, 274–280.

47. Wei An, C. Heath Turner*, Transition-Metal Strings Templated on Boron-Doped Carbon Nanotubes: A DFT Investigation, J. Phys. Chem. C 2009, 113, 15346–15354.

48. Ningzhong Bao*, Liming Shen, Wei An, Prahallad Padhan, C. Heath Turner, Arunava Gupta*, Formation Mechanism and Shape Control of Monodisperse Magnetic CoFe2O4 Nanocrystals, Chem. Mater., 2009, 21, 3458–3468.

49. Wei An, C. Heath Turner*, Chemisorption of Transition-Metal Atoms on Boron- and Nitrogen-Doped Carbon Nanotubes: Energetics and Geometric and Electronic Structures, J. Phys. Chem. C 2009, 113, 7069–7078.

50. Yong Pei, Wei An, Keigo Ito, Paul von Rague Schleyer, Xiao Cheng Zeng*, Planar Pentacoordinate Carbon in CAl5+: A Global Minimum, J. Am. Chem. Soc. 2008, 130, 10394–10400.

51. Wei An, Yong Pei, Xiao Cheng Zeng*, CO oxidation catalyzed by single-walled helical gold nanotube, Nano Lett., 2008, 8, 195-202.

52. Wei An, Xiaojun Wu, and X. C. Zeng*, Adsorption of O2, H2, CO, NH3, and NO2 on ZnO Nanotube: A Density Functional Theory Study, J. Phys. Chem. C 2008, 112, 5747-5755.

53. Wei An, Nan Shao, Satya Bulusu, and X. C. Zeng*, Ab initio calculation of carbon clusters. II. Relative stabilities of fullerene and nonfullerene C24, J. Chem. Phys., 2008, 128, 084301.

54. Wei An, Xiaojun Wu, J. L. Yang, and X. C. Zeng*, Adsorption and Surface Reactivity on Single-Walled Boron Nitride Nanotubes Containing Stone-Wales Defects, J. Phys. Chem. C 2007, 111, 14105-14112.

55. Xiaojun Wu, Wei An, and Xiao Cheng Zeng*, Chemical Functionalization of Boron-Nitride Nanotubes with NH3 and Amino Functional Groups, J. Am. Chem. Soc. 2006, 128, 12001-12006.

56. Wei An, Xiaojun Wu, and X. C. Zeng*, Effect of Apical Defects and Doped Atoms on Field Emission of Boron Nitride Nanocones, J. Phys. Chem. B 2006, 110, 16346-16352.

57. Wei An, Satya Bulusu, Yi Gao, and X. C. Zeng*, Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20-, J. Chem. Phys., 2006, 124, 154310.

58. Wei An, Yi Gao, Satya Bulusu, and X. C. Zeng*, Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-, J. Chem. Phys., 2005, 122, 204109.

ORCID: 0000-0002-0760-1357