Water Splitting over Graphene-Based Catalysts: Ab Initio Calculations

被引：49

作者：

Boukhvalov, D. W. ^{[1
]}

Son, Y-W ^{[1
]}

Ruoff, R. S. ^{[2
,3
]}

机构：

[1] Korea Inst Adv Study, Sch Computat Sci, Seoul 130722, South Korea

[2] Univ Texas Austin, Dept Mech Engn, Austin, TX 78712 USA

[3] Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA

来源：

ACS CATALYSIS | 2014年 / 4卷 / 06期

关键词：

graphene; water splitting; oxidation; carbocatalysis; DFT; modeling; OXYGEN REDUCTION REACTION; CARBON NANOTUBES; CATHODE CATALYST; DOPED GRAPHENE; HYDROGEN; OXIDE; ELECTROCATALYSTS; OXIDATION; SULFUR; ORIGIN;

D O I：

10.1021/cs5002288

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：

We present first-principles modeling of water oxidation over various graphene systems, such as nitrogen-doped graphene; graphene monolayers on iron, nickel, and copper surfaces; and bi- and trilayer graphene on copper surfaces. It is shown that nitrogen-doped graphene and graphene over copper are better for this reaction than those over platinum at temperatures below 100 degrees C. Bi- and trilayer graphene on copper have catalytic properties similar to those of a monolayer on copper.

引用

页码：2016 / 2021

页数：6

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