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Title: Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction

Abstract

Developing cost-effective oxygen electrocatalysts with high activity and stability is key to their commercialization. However, economical earth-abundant catalysts based on first-row transition-metal oxides suffer from low electrochemical stability, which is difficult to improve without compromising their activity. In this paper, using density functional theory calculations, we demonstrate that noble-metal supports lead to bifunctional enhancement of both the stability and the oxygen reduction reaction (ORR) activity of metal (oxy-hydro) oxide nanoislands. We observe a significant stabilization of supported nanoislands beyond the intrinsic stability limits of bulk phases, which originates from a favorable lattice mismatch and reductive charge transfer from oxophilic supports. Additionally, we discover that interfacial active sites (located between the nanoisland and the support) reinforce the binding strength of reaction intermediates, hence boosting ORR activity. Considering that both stability and activity lead to discovery of CoOOH|Pt, NiOOH|Ag, and FeO 2|Ag as viable systems for alkaline ORR, we then use a multivariant linear regression method to identify elementary descriptors for efficient screening of promising cost-effective nanoisland|support catalysts.

Authors:
 [1]; ORCiD logo [2];  [2];  [1];  [3]; ORCiD logo [1]; ORCiD logo [2]
  1. Stanford Univ., CA (United States)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Technical Univ. of Denmark, Lyngby (Denmark)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1503647
Grant/Contract Number:  
AC02-76SF00515; NRF-2017R1A6A3A03006971; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
ACS Applied Materials and Interfaces
Additional Journal Information:
Journal Volume: 11; Journal Issue: 2; Journal ID: ISSN 1944-8244
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; oxide; oxy-hydroxide; FCC metal supports; density functional theory calculations; oxygen reduction reaction; Pourbaix diagrams; correlation analysis; multivariant linear regression

Citation Formats

Back, Seoin, Hansen, Martin H., Garrido Torres, Jose A., Zhao, Zhenghang, Nørskov, Jens K., Siahrostami, Samira, and Bajdich, Michal. Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction. United States: N. p., 2018. Web. doi:10.1021/acsami.8b15428.
Back, Seoin, Hansen, Martin H., Garrido Torres, Jose A., Zhao, Zhenghang, Nørskov, Jens K., Siahrostami, Samira, & Bajdich, Michal. Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction. United States. doi:10.1021/acsami.8b15428.
Back, Seoin, Hansen, Martin H., Garrido Torres, Jose A., Zhao, Zhenghang, Nørskov, Jens K., Siahrostami, Samira, and Bajdich, Michal. Mon . "Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction". United States. doi:10.1021/acsami.8b15428. https://www.osti.gov/servlets/purl/1503647.
@article{osti_1503647,
title = {Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction},
author = {Back, Seoin and Hansen, Martin H. and Garrido Torres, Jose A. and Zhao, Zhenghang and Nørskov, Jens K. and Siahrostami, Samira and Bajdich, Michal},
abstractNote = {Developing cost-effective oxygen electrocatalysts with high activity and stability is key to their commercialization. However, economical earth-abundant catalysts based on first-row transition-metal oxides suffer from low electrochemical stability, which is difficult to improve without compromising their activity. In this paper, using density functional theory calculations, we demonstrate that noble-metal supports lead to bifunctional enhancement of both the stability and the oxygen reduction reaction (ORR) activity of metal (oxy-hydro) oxide nanoislands. We observe a significant stabilization of supported nanoislands beyond the intrinsic stability limits of bulk phases, which originates from a favorable lattice mismatch and reductive charge transfer from oxophilic supports. Additionally, we discover that interfacial active sites (located between the nanoisland and the support) reinforce the binding strength of reaction intermediates, hence boosting ORR activity. Considering that both stability and activity lead to discovery of CoOOH|Pt, NiOOH|Ag, and FeO2|Ag as viable systems for alkaline ORR, we then use a multivariant linear regression method to identify elementary descriptors for efficient screening of promising cost-effective nanoisland|support catalysts.},
doi = {10.1021/acsami.8b15428},
journal = {ACS Applied Materials and Interfaces},
issn = {1944-8244},
number = 2,
volume = 11,
place = {United States},
year = {2018},
month = {12}
}

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