11 Publications
2019
Elucidating Molecular Interactions in Glycerol Adsorption at the Metal-Water Interface with Density Functional Theory
Shan, Nannan and Liu, Bin
Langmuir : the ACS journal of surfaces and colloids, vol. 35, (no. 14), pp. 4805, 2019-Apr-09. | Journal Article
 
Modeling C–H Bond Activation and Oxidations of Alkanes over Cu–MOR Using First-Principles Methods
Xu, Jiayi and Liu, Bin
The Journal of Physical Chemistry C, vol. 123, (no. 16), pp. 10366, 2019-04-25. | Journal Article
 
Non-oxidative dehydrogenation of ethane to ethylene over ZSM-5 zeolite supported iron catalysts
Wang, Lu-Cun⋅Wang, Lu-Cun⋅Zhang, Yunya⋅Zhang, Yunya⋅Xu, Jiayi⋅Xu, Jiayi⋅Diao, Weijian⋅Diao, Weijian⋅Karakalos, Stavros⋅Karakalos, Stavros⋅Liu, Bin⋅Liu, Bin⋅Song, Xueyan⋅Song, Xueyan⋅Wu, Wei⋅Wu, Wei⋅He, Ting⋅He, Ting⋅Ding, Dong and Ding, Dong
Applied Catalysis. B, Environmental, vol. 256, Nov 5, 2019. | Journal Article
2018
Fe and Ni Dopants Facilitating Ammonia Synthesis on Mn4N and Mechanistic Insights from First-Principles Methods
Shan, Nannan⋅Chikan, Viktor⋅Pfromm, Peter and Liu, Bin
The Journal of Physical Chemistry C, vol. 122, (no. 11), pp. 6116, 2018-03-22. | Journal Article
2017
First-Principles Investigation of Adsorbate–Adsorbate Interactions on Ni(111), Ni(211), and Ni(100) Surfaces
Zhou, Mingxia and Liu, Bin
Industrial & Engineering Chemistry Research, vol. 56, (no. 20), pp. 5820, 2017-05-24. | Journal Article
 
Practical principles of density functional theory for catalytic reaction simulations on metal surfaces - from theory to applications
Shan, Nannan⋅Zhou, Mingxia⋅Hanchett, Mary K⋅Chen, Josephine and Liu, Bin
Molecular Simulation, vol. 43, (no. 10-11), pp. 861-885, Jul 2017. | Journal Article
2015
First-Principles Study of Structure Sensitivity of Ethylene Glycol Conversion on Platinum
Gu, Xiang-Kui⋅Gu, Xiang-Kui⋅Liu, Bin⋅Liu, Bin⋅Greeley, Jeffrey and Greeley, Jeffrey
ACS Catalysis, vol. 5, (no. 4), pp. 2631, 2015-04-03. | Journal Article
 
Synthesis of palladium nanoparticles on TiO2(110) using a beta-diketonate precursor.
Lei, Yu⋅Lei, Yu⋅Liu, Bin⋅Liu, Bin⋅Lu, Junling⋅Lu, Junling⋅Lin, Xiao⋅Lin, Xiao⋅Gao, Li⋅Gao, Li⋅Guisinger, Nathan P⋅Guisinger, Nathan P⋅Greeley, Jeffrey P⋅Greeley, Jeffrey P⋅Elam, Jeffrey W and Elam, Jeffrey W
Physical chemistry chemical physics : PCCP, vol. 17, (no. 9), pp. 6470-6477, March 7, 2015. | Journal Article
2014
Adsorbate-induced structural changes in 1-3 nm platinum nanoparticles.
Lei, Yu⋅Zhao, Haiyan⋅Rivas, Rosa Diaz⋅Lee, Sungsik⋅Liu, Bin⋅Lu, Junling⋅Stach, Eric⋅Winans, Randall E⋅Chapman, Karena W⋅Greeley, Jeffrey P⋅Miller, Jeffrey T⋅Chupas, Peter J and Elam, Jeffrey W
Journal of the American Chemical Society, vol. 136, (no. 26), pp. 9320-9326, July 2, 2014. | Journal Article
 
SurfKin: an ab initio kinetic code for modeling surface reactions.
Le, Thong Nguyen-Minh⋅Liu, Bin and Huynh, Lam K
Journal of computational chemistry, vol. 35, (no. 26), pp. 1890-1899, October 5, 2014. | Journal Article
2011
Decomposition pathways of glycerol via C-H, O-H, and C-C bond scission on Pt(111): a density functional theory study
Liu, Bin⋅Liu, Bin⋅Greeley, Jeffrey and Greeley, Jeffrey
The Journal of Physical Chemistry C, vol. 115, (no. 40), pp. 19709, 2011-10-13. | Journal Article