Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 101: Heterogeneous Catalysis: Theory I

O 101.2: Talk

Thursday, March 23, 2017, 17:30–17:45, TRE Phy

Computational Screening of MXenes as potential Two-dimensional Materials for Hydrogen Evolution Reaction — •Mohnish Pandey and Kristian S. Thygesen — Center for Atomic-scale Materials Design, Technical University of Denmark, 2830 Kgs. Lyngby, Denmark

We explore a new class of 2D materials commonly known as MXenes which are primarily carbides and nitrides of transition metals.[1] The stability of bare and functionalized MXenes is assessed via heat of formation. The possibilities of hydrogen evolution from these compounds are explored using the free energy of hydrogen adsorption at equilibrium coverages as activity descriptor.[2] Using a set of criteria, we propose a list of MXenes which can potentially be used as hydrogen evolving catalysts.

[1] M. Naguib, V.N. Mochalin, M.W. Barsoum, and Y. Gogotsi. Adv. Mater., 26, 92–1005 (2014) [2] M. Pandey, A. Vojvodic, K. S. Thygesen, K. W. Jacobsen, J. Phys. Chem. Lett., 6, 1577-1585 (2015)