Enhanced Water Oxidation Catalysis of Nickel Oxyhydroxide through the Addition of Vacancies

被引：45

作者：

Fidelsky, Vicky ^{[1
]}

Toroker, Maytal Caspary ^{[2
]}

机构：

[1] Technion Israel Inst Technol, Nancy & Stephen Grand Technion Energy Program, IL-3200003 Haifa, Israel

[2] Technion Israel Inst Technol, Dept Mat Sci & Engn, IL-3200003 Haifa, Israel

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2016年 / 120卷 / 44期

基金：

以色列科学基金会;

关键词：

AUGMENTED-WAVE METHOD; OXYGEN-EVOLUTION; 1ST PRINCIPLES; BETA-NIOOH; AB-INITIO; 1ST-PRINCIPLES; BETA-NI(OH)(2); HYDROXIDES; STABILITY; ELECTRODE;

D O I：

10.1021/acs.jpcc.6b07931

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Enhancing catalytic efficiency for the oxygen evolution reaction (OER) is of extreme importance for the future of sustainable energy. One of the best-performing catalysts reported to date is nickel oxyhydroxide (NiOOH). However, during operating conditions, NiOOH has varying hydrogen content. To understand how hydrogen vacancies affect catalytic efficiency, we use density functional theory + calculations that model oxygen evolution reaction catalysis for NiOOH with hydrogen vacancies. Our calculations reveal that these defects destabilize the surface by altering local oxidation states and therefore reduce the overpotential. Our results agree with a very recent experiment that shows enhanced OER activity of NiOOH upon deprotonation.

引用

页码：25405 / 25410

页数：6

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