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Title: Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides

Abstract

The reactivity of solid oxide surfaces towards adsorption of oxygen and hydrogen is a key metric for the design of new catalysts for electrochemical water splitting. Here, in this paper, we report on trends in the adsorption energy of different adsorbed intermediates derived from the oxidation and reduction of water for ternary ABO 3 oxides in the cubic perovskite structure. Our findings support a previously reported trend that rationalizes the observed lower bound in oxygen evolution (OER) overpotentials from correlations in OH* and OOH* adsorption energies. In addition, we report hydrogen adsorption energies that may be used to estimate hydrogen evolution (HER) overpotentials along with potential metrics for electrochemical metastability in reducing environments. Finally, we also report and discuss trends between atom-projected density of states and adsorption energies, which may enable a design criteria from the local electronic structure of the active site.

Authors:
 [1];  [2];  [2]; ORCiD logo [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area; Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering; SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering; SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Univ. of Pennsylvania, Philadelphia, PA (United States). Department of Chemical and Biomolecular Engineering
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1426492
Grant/Contract Number:
AC02-76SF00515; DGE-114747; SC0001060
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 5; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Montoya, Joseph H., Doyle, Andrew D., Nørskov, Jens K., and Vojvodic, Aleksandra. Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides. United States: N. p., 2018. Web. doi:10.1039/c7cp06539f.
Montoya, Joseph H., Doyle, Andrew D., Nørskov, Jens K., & Vojvodic, Aleksandra. Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides. United States. doi:10.1039/c7cp06539f.
Montoya, Joseph H., Doyle, Andrew D., Nørskov, Jens K., and Vojvodic, Aleksandra. Fri . "Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides". United States. doi:10.1039/c7cp06539f.
@article{osti_1426492,
title = {Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides},
author = {Montoya, Joseph H. and Doyle, Andrew D. and Nørskov, Jens K. and Vojvodic, Aleksandra},
abstractNote = {The reactivity of solid oxide surfaces towards adsorption of oxygen and hydrogen is a key metric for the design of new catalysts for electrochemical water splitting. Here, in this paper, we report on trends in the adsorption energy of different adsorbed intermediates derived from the oxidation and reduction of water for ternary ABO3 oxides in the cubic perovskite structure. Our findings support a previously reported trend that rationalizes the observed lower bound in oxygen evolution (OER) overpotentials from correlations in OH* and OOH* adsorption energies. In addition, we report hydrogen adsorption energies that may be used to estimate hydrogen evolution (HER) overpotentials along with potential metrics for electrochemical metastability in reducing environments. Finally, we also report and discuss trends between atom-projected density of states and adsorption energies, which may enable a design criteria from the local electronic structure of the active site.},
doi = {10.1039/c7cp06539f},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 5,
volume = 20,
place = {United States},
year = {Fri Jan 19 00:00:00 EST 2018},
month = {Fri Jan 19 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 19, 2019
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