AIMD simulations of water over transition metal surfaces

Kelly, Sara R.; Heenen, Hendrik H.; Govindarajan, Nitish; Chan, Karen; Nørskov, Jens K.

doi:10.5281/zenodo.5720008

Title: AIMD simulations of water over transition metal surfaces

Dataset
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Abstract

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.

Authors:

;

Stanford Univ., CA (United States); OSTI
Fritz Haber Inst. of the Max Planck Society, Berlin (Germany)
Technical Univ. of Denmark, Lyngby (Denmark)

Publication Date:: Sun Dec 05 23:00:00 EST 2021

DOE Contract Number:: SC0008685

Research Org.:: Stanford Univ., CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

OSTI Identifier:: 1872525

DOI:: https://doi.org/10.5281/zenodo.5720008

Citation Formats


                    Kelly, Sara R., Heenen, Hendrik H., Govindarajan, Nitish, Chan, Karen, and Nørskov, Jens K. AIMD simulations of water over transition metal surfaces.  United States: N. p., 2021. 
        Web.  doi:10.5281/zenodo.5720008.

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                    Kelly, Sara R., Heenen, Hendrik H., Govindarajan, Nitish, Chan, Karen, & Nørskov, Jens K. AIMD simulations of water over transition metal surfaces.  United States.  doi:https://doi.org/10.5281/zenodo.5720008

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                    Kelly, Sara R., Heenen, Hendrik H., Govindarajan, Nitish, Chan, Karen, and Nørskov, Jens K. 2021.  
"AIMD simulations of water over transition metal surfaces".  United States.  doi:https://doi.org/10.5281/zenodo.5720008.  https://www.osti.gov/servlets/purl/1872525. Pub date:Sun Dec 05 23:00:00 EST 2021

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@article{osti_1872525,

  title        = {AIMD simulations of water over transition metal surfaces},

  author       = {Kelly, Sara R. and Heenen, Hendrik H. and Govindarajan, Nitish and Chan, Karen and Nørskov, Jens K.},

  abstractNote = {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.},

  doi          = {10.5281/zenodo.5720008},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Dec 05 23:00:00 EST 2021},

  month        = {Sun Dec 05 23:00:00 EST 2021}

}

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DOI: https://doi.org/10.5281/zenodo.5720008

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