Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis

被引：55

作者：

Cepitis, Ritums ^{[1
]}

Kongi, Nadezda ^{[1
]}

Rossmeisl, Jan ^{[2
]}

Ivanistsev, Vladislav ^{[2
]}

机构：

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

[2] Univ Copenhagen, Ctr High Entropy Alloy Catalysis, Dept Chem, DK-2100 Copenhagen, Denmark

来源：

ACS ENERGY LETTERS | 2023年 / 8卷 / 03期

基金：

新加坡国家研究基金会; 欧盟地平线“2020”;

关键词：

ENERGY SCALING RELATIONS; REDUCTION REACTION; EVOLUTION REACTION; DOPED GRAPHENE; ADSORPTION; DURABILITY; CATALYSTS; BREAKING; NANOTUBE; VOLCANO;

D O I：

10.1021/acsenergylett.3c00068

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：

Improved oxygen electrocatalysis is crucial for the ever-growing energy demand. Metal-nitrogen-carbon (M-N-C) materials are promising candidates for catalysts. Their activity is tunable via varying electronic and geometric properties, such as porosity. Because of the difficulty in modeling porosity, M-N-Cs with variable surface curvature remained largely unexplored. In this work, we developed a realistic in-pore dual-atom site M-N-C model and applied density functional theory to investigate the surface curvature effect on oxygen reduction and evolution reactions. We show that surface curving tailors both scaling relations and energy barriers. Thus, we predict that adjusting the surface curvature can improve the catalytic activity toward mono-and bifunctional oxygen electrocatalysis.

引用

页码：1330 / 1335

页数：6

共 54 条

[1] Bifunctional electrodes for unitised regenerative fuel cells [J].