Bin Wang is an Associate Professor at the School of Chemical, Biological and Materials Engineering at the University of Oklahoma, Norman. Before joining OU in 2014, he was a postdoctoral research associate in Department of Physics and Astronomy at Vanderbilt University. He received his Ph.D. in Chemistry from Ecole Normale Supérieure de Lyon supported by a Marie Curie Fellowship. He has received a few awards such as a Young Scientist Prize in 10th ACSIN conference, a DoE Early Career award, and an OpenEye Outstanding Junior Faculty Award by the ACS COMP division. His research is focused on computational simulations of nanoscale materials and their applications in catalysis, optoelectronics, and batteries. In this BIC project, his group will apply atomistic simulations and electronic structure calculations to investigate a variety of different materials and catalytic processes for production of H2. These simulations and calculations can thus be compared with experiments in this BIC project.