Published December 6, 2021 | Version v1
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AIMD simulations of water over transition metal surfaces

Authors/Creators

  • 1. Stanford University
  • 2. Fritz Haber Institute of the Max Planck Society
  • 3. Technical University of Denmark

Description

AIMD simulations of water molecules over (111) surfaces of  Ag, Au, Cu, Pt, Pd,  and Rh, (211) and (100) surfaces of Ag, Au, Cu, and Pt, and (0001) surface of Ru. Data used for analysis in "OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces," which can be found on ChemRxiv with DOI 10.26434/chemrxiv-2021-dkb6l.

Notes

This work was supported by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Science via Grant DE-SC0008685 to the SUNCAT Center of Interface Science and Catalysis. We also acknowledge funding by research grants 9455 and 29450 from VILLUM FONDEN.

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