Multifunctional Electrocatalysis on Single-Site Metal Catalysts: A Computational Perspective

被引：14

作者：

Cepitis, Ritums ^{[1
]}

Kongi, Nadezda ^{[1
]}

Grozovski, Vitali ^{[1
]}

Ivanistsev, Vladislav ^{[1
]}

Lust, Enn ^{[1
]}

机构：

[1] Univ Tartu, Inst Chem, EE-50411 Tartu, Estonia

来源：

CATALYSTS | 2021年 / 11卷 / 10期

关键词：

single-atom catalyst; single-site catalyst; bifunctional electrocatalysts; ORR; OER; HER; ATOMICALLY DISPERSED FE; OXYGEN REDUCTION; HYDROGEN EVOLUTION; BIFUNCTIONAL ELECTROCATALYSTS; ATOM CATALYSTS; COORDINATION POLYMERS; CARBON NANOSPHERES; ORGANIC FRAMEWORKS; POROUS CARBON; AIR BATTERIES;

D O I：

10.3390/catal11101165

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：

Multifunctional electrocatalysts are vastly sought for their applications in water splitting electrolyzers, metal-air batteries, and regenerative fuel cells because of their ability to catalyze multiple reactions such as hydrogen evolution, oxygen evolution, and oxygen reduction reactions. More specifically, the application of single-atom electrocatalyst in multifunctional catalysis is a promising approach to ensure good atomic efficiency, tunability and additionally benefits simple theoretical treatment. In this review, we provide insights into the variety of single-site metal catalysts and their identification. We also summarize the recent advancements in computational modeling of multifunctional electrocatalysis on single-site catalysts. Furthermore, we explain each modeling step with open-source-based working examples of a standard computational approach.

引用

页数：22

共 119 条

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