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A Physical Model for Understanding the Activation of MoS2 Basalplane Sulfur Atoms for the Hydrogen Evolution Reaction

preprint
submitted on 28.02.2020 and posted on 03.03.2020 by Qin Wu, Mingjie Liu, Mark S. Hybertsen
All the DFT calculations are done with the Vienna Ab Initio Simulation Package (VASP) using the projector augmented wave method. The Bayesian error estimation exchange-correlation functionals (BEEF) with van der Waals interactions are employed. A plane-wave cutoff energy of 400 eV is used together with PAW-PBE potentials where semi core p states are treated as valence. All the calculations allow for spin-polarization. The structures are relaxed until the force is converged to < 0.01 eV/Å. The lattice parameter of MoS2 unit cell, optimized with this functional, is 3.19 Å. A (4×4) supercell is used to model all the transition metal doped MoS2 systems studied here, including those with S vacancies. For calculations in the initial dopant structure exploration, the Brillouin zone is sampled with a 3x3x1 Monkhorst-Pack k-point mesh. A 6×6×1 Monkhorst-Pack k-point mesh is used for the H binding energy and density of states calculations. In all calculations, the vacuum layer is set as 15 Å to eliminate periodic interaction perpendicular to the basal plane.

Funding

DE-SC0012704

History

Email Address of Submitting Author

qinwu@bnl.gov

Institution

Brookhaven National Laboratory

Country

USA

ORCID For Submitting Author

0000-0001-6350-6672

Declaration of Conflict of Interest

No conflict of interest

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