Wang, Bin

Our research is focused on computational simulations of materials chemistry, physics and engineering with an emphasis on nanoscale materials, using density functional theory (DFT) calculations and molecular dynamics simulations. In particular, we are interested in advanced energy materials and their applications in catalysis, molecular sensors, and energy conversion. The research goal is to understand these chemical and physical processes at the atomic scale, through which we may explain complicated experimental findings, improve and tailor materials’ properties, and make predictions of new materials with interesting functionality.

1          Solvent-mediated charge separation drives alternative hydrogenation path of furanics in liquid water, Z. Zhao, R. M. Bababrik, W. Xue, Y. Li, N. Briggs, D.-T. Nguyen, U. Nguyen, S. Crossley, S. Wang, Bin Wang*, D. Resasco*, Nature Catalysis, 2, 431-436 (2019)

+ reported in OKLAHOMAN newspaper and the AICHE CEP magazine, as well as on a few public media, including OU Research, Phys.org, BioscienceTechnology, EurekAlert, Department of Energy, etc.

2          Understanding the different diffusion mechanisms of hydrated protons and potassium ions in titanium carbide MXene, Jing Wen, Qishan Fu, Wanying Wu, Hong Gao, Xitian Zhang*, Bin Wang*, ACS Appl. Mater. Interfaces, 11(7), 7087-7095 (2019)

3          Role of In in Hydrogenation of N-Related Complexes in GaInNA, Tong Mou, S. Li, C. Brown, V. Whiteside, K. Hossain, M. Al Khalfioui, M. Leroux, I. Sellers, Bin Wang*, ACS Applied Electronic Materials, 1(4), 461-466 (2019)

4          Aldol condensation of cyclopentanone on hydrophobized MgO. Promotional role of water and changes in rate-limiting step upon organosilane functionalization, D. Ngo, Q. Tan, Bin Wang, D. E. Resasco, ACS Catalysis, 9, 2831-2841 (2019)

5          Distributed catalytic processes for biomass conversion could help to address UN Sustainable Development Goals, D. E. Resasco*, Bin Wang*, D. Sabatini, Nature Catalysis, 1, 731-735 (2018)

6          Enhanced Chemical Activity and Wettability at Adjacent Brønsted Acid Sites in HZSM-5, M. Zeets, D. E. Resasco, Bin Wang*, Catal. Today, 312, 44-50 (2018)

7          Ab initio calculations of ionic hydrocarbon compounds with heptacoordinate carbon, G. Wang, A. K. F. Rahman, Bin Wang*, J. Mol. Model. 24, 116 (2018)

+ This work has been featured on a few public media, including a feature story "Oklahoma High School Student Makes Scientific Discovery By Questioning Common Knowledge" at the STATEIMPACT Oklahoma, Oklahoma Radio NPR, "A High Schooler Has Upended a Fundamental Chemistry Theory" at INVERSE,  "A High School Kid From Oklahoma Just Made A Massive Breakthrough In Chemistry" at IFL Science, and a broad discussion on Reddit.

+ Top 10 most downloaded paper in Springer’s Chemistry Journals, 2018

8          Reaction mechanism of conversion of ϒ-valerolactone (GVL) over a Ru catalyst: a first-principles study, R. M. Bababrik, B. Wang*, D. Resasco, Ind. Eng. Chem. Res. 56(12), 3217-3222 (2017)

+ Special issue for “Best Presentation”, 252^nd ACS National Meeting in Philadelphia 2016

9          Interfacial engineering of phthalocyanine molecules on graphitic and metal substrates, B. Wang*, Mol. Simul. 43(5-6), 384-393 (2017)

10       Confining Sulfur Species in Cathodes of Lithium–Sulfur Batteries: Insight into Nonpolar and Polar Matrix Surfaces, S.-Q. Li, T. Mou, G.-F. Ren, J. Warzywoda, B. Wang, Z.-Y. Fan, ACS Energy Lett. 1, 481-489 (2016)

11       Direct carbon-carbon coupling of furanics with acetic acid over Brønsted zeolites, A. Gumidyala, B. Wang, S. Crossley, Science Advances 2(9), e160107 (2016)

12      Formation of Large Polysulfide Complexes during the Lithium-Sulfur Battery Discharge, B. Wang*, S. M. Alhassan, S. T. Pantelides, Phys. Rev. Appl. 2, 034004 (2014)  

13      Bandgap engineering of strained monolayer and bilayer MoS₂, H. Conley, B. Wang, J. I. Ziegler, R. F. Haglund, S. T. Pantelides, K. I. Bolotin, Nano Lett. 13, 3626 (2013)

+ 5^th most cited paper (among 1,000+ papers) published in Nano Letters in 2013

14      Defects and doping and their role in functionalizing graphene, S. T. Pantelides, Y. Puzyrev, L. Tsetseris, B. Wang, MRS Bull. 37, 1187 (2012)

15      Metal-Organic interaction probed by first principles STM simulations, M.-L. Bocquet, B. Wang, Prog. Surf. Sci. 85, 435 (2010)

16      Chemical origin of a graphene moiré overlayer on Ru(0001), B. Wang, M. -L. Bocquet, S. Marchini, S. Günther, J. Wintterlin, Phys. Chem. Chem. Phys. 10, 3530 (2008)

+ 12^th most cited paper published in PCCP in 2008