Three fundamental questions on one of our best water oxidation catalysts: a critical perspective

被引：27

作者：

Fidelsky, Vicky ^{[1
]}

Butera, Valeria ^{[2
]}

Zaffran, Jeremie ^{[2
]}

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：

THEORETICAL CHEMISTRY ACCOUNTS | 2016年 / 135卷 / 07期

基金：

以色列科学基金会;

关键词：

Water splitting; Density functional theory (DFT); Nickel oxides; Oxygen evolution reaction (OER); Oxyhydroxide; OXYGEN EVOLUTION REACTION; NICKEL-OXIDE; MOLECULAR-DYNAMICS; 1ST PRINCIPLES; BAND-GAP; ENERGY; ELECTROCATALYSTS; 1ST-PRINCIPLES; HYDROXIDES; SURFACES;

D O I：

10.1007/s00214-016-1915-8

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：

Nickel oxyhydroxide (NiOOH) is considered to be one of the best-known catalysts for the water oxidation reaction. Recently, progress has been made in pushing the limits of water splitting efficiency by incorporating NiOOH in photo-electrochemical cell architectures. Despite these cutting-edge advances, some basic questions have yet been fully answered. This perspective highlights the three most critical questions that are considered to be the very first step for any theoretical investigation. We suggest possible ways to answer these questions from a theoretician's perspective. Progress toward this direction is expected to shed light on the origin of NiOOH's success.

引用

页数：5

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