Name: Shan Bin

Professor in School of Materials Science and Engineering

Phone: 86-27-18971547499


Academic Areas: Materials Science and Engineering

Research Interest

Our research interests include utilizing multiscale simulation techniques to explore state-of-the-art materials science and device physics problems: • Multiscale modeling of nanoparticles for catalyst and photo-catalyst applications • Rational materials design for energy generation and storage applications • Device physics of nanoelectronics and organic electronics • Software development for materials research • Atomic layer deposition (theory, experiment, and equipment design)


Doctor--Applied Physics--Stanford University, USA--2006

Oversea Study and Visit

Joint Research,Nanostellar Inc,USA,2006-09-01-2010-09-30

Academic Memberships

Honours and Awards

Honours and Awards

[1] 1)W.J. Yang, Y.W. Wen, D.W. Zeng, Q.B. Wang, R. Chen, W.C. Wang, and Bin Shan*, “Interfacial charge transfer and enhanced photocatalytic performance for the heterojunction WO3/BiOCl: first-principles study”, Journal of Materials Chemistry A, 2 (2014) 20770 2)X. Liu, Y.W. Wen, Bin Shan, K. Cho, Z. Chen, and R. Chen, “Combined effects of defects and hydroxyl groups on the electronic transport properties of reduced graphene oxide”, Applied Physics A, (DOI) 10.1007/s00339-014-8805-5 3)X.B. Duan, B. Zhou, R. Chen, H.M. Zhou, Y.W. Wen, and Bin Shan*, “Development of lattice inversion modified embedded atom method and its applications”, Current Applied Physics, 14 (2014) 1794 4)W.J. Yang, Y.W.i Wen, R. Chen, D.W. Zeng and Bin Shan*, “Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations”, Physical Chemistry Chemical Physics, 16 (2014) 21349 5)X. Liu,Z.Z. Chen, Y.W. Wen, R. Chen, and Bin Shan*, “Surface stabilities and NO oxidation kinetics on hexagonalphase LaCoO3 facets: a first-principles study”, Catalysis Science & Technology, 4 (2014) 3687 6)G. Tang,S.Q. Tian, Z.X. Zhou, Y.W. Wen, A.M. Pang, Y.G. Zhang, D.W. Zeng, H.T. Li, Bin Shan*, and C.S. Xie, “ZnO Micro/Nanocrystals with Tunable Exposed (0001) Facets for Enhanced Catalytic Activity on the Thermal Decomposition of Ammonium Perchlorate”, Journal of Physical Chemistry C, 118 (2014) 11833 7)B. Ma, C. Gong, Y.W. Wen, R. Chen, K. Cho, and Bin Shan*, “Modulation of contact resistance between metal and graphene by controlling the graphene edge, contact area and point defects: an ab initio study”, Journal of Applied Physics, 115 (2014) 183708 8)C. Zhou, X. Liu, C.Z. Wu, Y.W. Wen, Y.J. Xue, R. Chen, Z.L. Zhang, Bin Shan*, H.F. Yin, and W.G. Wang, “NO Oxidation Catalysis on Copper Doped Hexagonal Phase LaCoO3: A Combined Experimental and Theoretical Study”, Physical Chemistry Chemical Physics, 16 (2014) 5106 9)G. Tang, Y.W Wen, A.P. Pang, D.W. Zeng,Y.G. Zhang, S.G. Tian, Bin Shan*, and C.S. Xie, “The atomic origin of high catalytic activity of ZnO nanotetrapods for decomposition of ammonium perchlorate”, CrystEngComm 16 (2014) 570 10)D.F. Hou, X.L. Hu, Y.W. Wen, Bin Shan*, P. Hu, X.Q. Xiong, Y. Qiao, and Y.H. Huang, “Electrospun sillenite Bi12MO20 (M = Ti, Ge, Si) nanofibers: general synthesis, band structure, and photocatalytic activity” Physical Chemistry Chemical Physics, 15 (2013) 20698 11)Q.B. Wang, Y.W. Wen, R. Chen, and Bin Shan*, “A hybrid functional study of the electronic and optical properties of tetragonal PbO-type phase of ZnO under pressure” Journal of Alloys and Compounds, 586 (2013) 611 12)W.J. Yang, B. Ma, W.C. Wang, Y.W. Wen, D.W. Zeng, and Bin Shan*, “Enhanced photosensitized activity of BiOCl-Bi2WO6 heterojunction by effective interfacial charge transfer” Physical Chemistry Chemical Physics, 15(2013) 19387 13)X. Liu, Y.W. Wen, Z.Z. Chen, H. Lin, R. Chen, K. Cho, and Bin Shan*, “Modulation of Dirac points and band-gaps in graphene via periodic fullerene adsorption” AIP Advances, 3(2013) 052126 14)Y. W. Wen, X. Liu, X.B. Duan, K. Cho, R. Chen, and Bin Shan*, “Theoretical Study of sp2‑sp3 Hybridized Carbon Network for Li-ion Battery Anode” Journal of Physical Chemistry C, 117 (2013) 4951 15)Y.W. Wen, X. Liu, X.B. Duan, R.Chen, and Bin Shan*, “First-principles study of the structural, energetic and electronic properties of C20-carbon nanobuds” Modelling Simul. Mater. Sci. Eng. 21(2013) 035006 16)W.J. Yang, Q. Peng, R. Chen, Y.W. Wen, Bin Shan*,“Correlation between Hydrophilicity and Surface Aggregation in Anodized TiO2 Nanotube Arrays” Physics Procedia 48( 2013 ) 220 17)Wenjie He, Bo Chu, Rui Gu, Haitao Zhang, Bin Shan, Rong Chen, “The Application of Generalized Predictive Control in the Radiant Heating Atomic Layer Deposition Reactor”, IEEE ISAM Proc. 2013 18)K. Cao, Z.L. Ren, S.M. Xiang, Bin Shan, and R. Chen, “Atomic layer deposition of nanoparticles on self-assembled monolayer modified silicon substrate” Mater. Res. Soc. Symp. Proc., Vol. 1546, (2013) DOI:10.1557/opl.2013.631 19)B. Ma, Y.W. Wen, X. Liu, and Bin Shan*, “Electronic transport properties of atomic scale graphene metal side contact” Mater. Res. Soc. Symp. Proc., Vol. 1546, (2013) DOI:10.1557/opl.2013.865 20)X.Q. Zhou,Y. Zhang, Z.Q. Dong, S.Y. Liu, C.W. Zhang,B. Huang, K. Cao, Bin Shan, R. Chen, “Ellipsometry Study on Nanoparticles Grown by Atomic Layer Deposition” Mater. Res. Soc. Symp. Proc., Vol. 1546, (2013) DOI:10.1557/opl.2013.847 21)T. Zhou, H.W. Jiang, Y. Xiao, Y.B. Yao, Bin Shan, and R. Chen, “Single Wafer Atomic Layer Deposition Reactor Design” Advaned Materials Research Vol. 668 (2013) 7678 22)Bin Huang, Yifu Guo, Yunlong Tian, Yanwei Wen, Bin Shan, Rong Chen, “Concentration Effect on Anodizing Aluminum Oxide Formation and its Application in Fabrication of Fish-bone like Nanochannels” 2013, ECS Trans. 50 (37) 279 23)W. Wang, G. McCool, N. Kapur, G. Yuan, Bin Shan, M. Nguyen, U. Graham, B. Davis, G. Jacobs, K. Cho, and X. Hao, “Mixed-Phase Oxide Catalyst Based on Mn-Mullite (Sm,Gd)Mn2O5 for NO Oxidation in Diesel Exhaust” Science, 337 (2012), 832 24)C. Gong, D. Hinojos, W. Wang, N. Nijemt, Bin Shan, K. Cho, and Y. J. Chabal, “Metal-Graphene-Metal Sandwich Contacts for Enhanced Interface Bonding and Work Function Control” ACS Nano, 6 (2012), 5381 25)H. Lin, Y.W Wen, C.X. Zhang, L.L. Zhang, Y.H. Huang, Bin Shan*, and Rong Chen, “A GGA+U Study of Electronic Conductivity and Lithium Diffusion in Vanadium Doped LiFePO4” Solid State Communications, 152 (2012), 999 26)J. Cao, Z. Xie, X.B. Duan, Y. Dong, Z. Wang, J. Xu, B. Liang, Bin Shan, J. Ye, D. Chen, G. Shen, “Visible-light-driven photocatalytic and photoelectrochemical properties of porous SnSx (x=1,2) architectures” CrystEngComm, 14 (2012), 3163 27)W. Wang, W. Yang, R. Chen, X. Duan, Y. Tian, D. Zeng, and Bin Shan*, “Investigation of band offsets of interface BiOCl:Bi2WO6: a first-principles study” Physical Chemistry Chemical Physics, 14 (2012) 2450 28)R. Chen, Z. Chen, B. Ma, X. Hao, N. Kapur, J. Hyun, K. Cho, and Bin Shan*, “CO Adsorption on Pt(111) and Pd(111) Surfaces: A First-Principles Based Lattice Gas Monte-Carlo Study” Computational and Theoretical Chemistry,987 (2012) 77 29)X.B. Duan, Z.Z. Chen, N. Kapur, X. Hao, K. Cho, and Bin Shan*, “Development and Application of Chen-Mobius Lattice Inversion Potential for PdAu Alloy”, Mater. Res. Soc. Symp. Proc. 30)Weichao Wang, Cheng Gong, Bin Shan, Robert M. Wallace, and Kyeongjae Cho, “Sulfur Passivation Effect on HfO2/GaAs Interface: A First-Principles Study” Applied Physics Letters, 98 (2011) 232113 31)Z.Z. Chen, Bin Shan*, R. Chen, “Electronic origin of the phase transition in ternary alloy Mo(Si1-x,Alx)2”, Applied Physics Letters, 98 (2011) 101903 32)C. Gong, G. Lee, Bin Shan, E.M. Vogel, R.M. Wallace, and K. Cho*, “First-Principles Study of Metal-Graphene Interfaces” Journal of Applied Physics 108 (2010) 123711 33)N. Kapur, Bin Shan, J. Hyun, L. Wang, S. Yang, J.B. Nicholas, and K. Cho, “First Principles Study of CO Oxidation on Bismuth Promoted Pt(111) Surfaces” Molecular Simulation 1029-0435 (2011 Coverage page article) 34)Bin Shan*, and K. Cho, “Oxygen Dissociation on Nitrogen-doped Single Wall Nanotube: A First-principles Study” Chemical Physics Letters 492 (2010) 131 35)N. Kapur, J. Hyun, Bin Shan, J.B. Nicholas, K. Cho, “Ab-Initio Study of CO Hydrogenation to Oxygenates on Reduced Rh Terraces and Stepped Surfaces” Journal of Physical Chemistry C, 114 (2010) 10171 36)N. Kapur,C. Sampara, X. Hao, J. Hyun, Bin Shan, J.B. Nicholas, B. Davis, and K. Cho “Microkinetic Study of Oxygenate and Hydrocarbon Formation from Syngas on Rhodium and Cobalt Surfaces: Effect of Site Structure on Catalytic Cycles” Technical Proceedings of the 2010 Nanotechnology Conference (2010) 37)C Gong, G Lee, W Wang, Bin Shan, E. M. Vogel, R. M. Wallace, and K. Cho “First-Principles and Quantum Transport Studies of Metal-Graphene End Contacts” Mater. Res. Soc. Symp. Proc., Vol. 1259, (2010) S14-35 38)Bin Shan*, L. Wang, S. Yang, Y. Zhao, J. Hyun, J.B. Nicholas and K. Cho “First-principles-based embedded atom method for PdAu nanoparticles”, Physical Review B, 80 (2009) 035404 39)Bin Shan*, Y. Zhao, J. Hyun, N. Kapur, J.B. Nicholas and K. Cho “Coverage Dependent CO Adsorption Energies from First-Principles” Journal of Physical Chemistry C, 113 (2009) 6088 40)Bin Shan*, N. Kapur, J. Hyun, L. Wang, J.B. Nicholas, and K. Cho “CO-Coverage-Dependent Oxygen Dissociation on Pt(111) Surface” Journal of Physical Chemistry C, 113 (2009) 710 41)Bin Shan*, J. Hyun, N. Kapur, S. Yang, J.B. Nicholas and K. Cho “Monte-Carlo Simulations of PdAu Bimetallic Alloy Surface under Realistic CO Coverage”, Mater. Res. Soc. Symp. Proc., Vol. 1177, (2009) Z02-06 42)X. Hao, Bin Shan, J. Hyun, N. Kapur, K. Fujdala, T. Truex and K. Cho “Experimental and Theoretical Study of CO Oxidation on PdAu Catalysts with NO Pulse Effects”, Topics in Catalysis, 1022-5528 (2009) 43)Bin Shan*, L. Wang, J. Hyun, S. Yang, Y. Zhao, and J.B. Nicholas “Dissociative Adsorption of O2 on Clean and CO-precovered Pt Surfaces” Mater. Res. Soc. Symp. Proc., Vol. 1084, (2008) S03-02 44)Bin Shan*, L. Wang, J. Hyun, S. Yang, Y. Zhao, and J.B. Nicholas “CO Coverage Effects on Pt (111) from First-Principles Calculations” Mater. Res. Soc. Symp. Proc., Vol. 1084, (2008) S05-01 45)Bin Shan*, J. Hyun, L. Wang, S. Yang, N. Kapur, and J.B. Nicholas “An Embedded Atom Method for Alloy Nanoparticles” Technical Proceedings of the 2008 Nanotechnology Conference, 1 (2008) 826 46)Bin Shan and Kyeongjae Cho* “First-principles study of work functions of double-wall carbon nanotubes” Physical Review B, 73 (2006) 081401 47)A. Nojeh, Bin Shan, K. Cho, and R.F.W. Pease* “Ab initio Modeling of the Interaction of Electron Beams and Single-Walled Carbon Nanotubes” Physical Review Letters, 96 (2006) 056802 48)P. Leu, Bin Shan, K. Cho “Surface chemical control of the electronic structure of silicon nanowires: Density functional calculations” Physical Review B, 73 (2006) 195320 49)Bin Shan and Kyeongjae Cho “First-Principles Study of Band Gap Change in Deformed Nanotubes” Applied Physics Letters, 87 (2005) 173109 50)Bin Shan and Kyeongjae Cho* “First Principles Study of Work Functions of Single Wall Carbon Nanotubes” Physical Review Letters, 94 (2005) 236602 51)Bin Shan and Kyeongjae Cho* “Ab initio study of Schottky barriers at metal-nanotube contacts” Physical Review B, 70 (2004) 233405