Berlin 2015 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 81: Electronic Structure Theory: Many-Body Effects (organized by O)
TT 81.10: Poster
Wednesday, March 18, 2015, 18:15–21:00, Poster A
2D Metal Dichalocogenides and Oxides for Hydrogen Evolution: A Computational Approach — •Mohnish Pandey1, Aleksandra Vojvodic2, Kristian S. Thygesen1, and Karsten W. Jacobsen1 — 1Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK - 2800 Kongens Lyngby, Denmark — 2SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States
We explore the possibilities of hydrogen evolution by basal planes of 2D metal dichalcogenides and oxides in the 2H and 1T phases using the hydrogen binding energy as a computational descriptor. The binding energies are calculated using density functional theory with the BEEF-vdW functional which includes uncertainty estimates on the calculated binding energies. For some groups of systems like the Ti, Zr, and Hf dichalcogenides the hydrogen bonding the bonding to the 2H structure is stronger than to the 1T structure while for the Cr, Mo, and W dichalcogenides the behavior is opposite. This is rationalized investigating shifts in the chalcogenide p-levels comparing the two structures.