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

共 50 条

[1] Theoretical insights into heterogeneous single-atom Fe1 catalysts supported by graphene-based substrates for water splitting
Yang, Jing
Fan, Yu
Liu, Peng-Fei
APPLIED SURFACE SCIENCE, 2021, 540
[2] Ab initio simulations of water splitting on hematite
Seriani, Nicola
JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 29 (46)
[3] Graphene-Based Nanomaterials for Solar-Driven Overall Water Splitting
Lin, Jingyi
Pan, Hui
Chen, Zhixin
Wang, Lianzhou
Li, Yao
Zhu, Shenmin
CHEMISTRY-A EUROPEAN JOURNAL, 2022, 28 (45)
[4] The Neglected Significant Role for Graphene-Based Acetylene Hydrochlorination Catalysts - Intrinsic Graphene Defects
Zhao, Fei
Kang, Lihua
CHEMISTRYSELECT, 2017, 2 (21): : 6016 - 6022
[5] Designing efficient doped NiOOH catalysts for water splitting with first principles calculations
Zaffran, Jeremie
Toroker, Maytal Caspary
CHEMISTRYSELECT, 2016, 1 (05): : 911 - 916
[6] Formation of Graphene Nanoscrolls and Their Electronic Structures Based on Ab Initio Calculations
Chen, Xinyu
Zhou, Qionghua
Wang, Jinlan
Chen, Qian
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (11): : 2500 - 2506
[7] Graphene-Based Photo-Fenton Catalysts for Pollutant Control
Bao, Yan
Yan, Qingyun
Ji, Jiahui
Qiu, Bocheng
Zhang, Jinlong
Xing, Mingyang
TRANSACTIONS OF TIANJIN UNIVERSITY, 2021, 27 (02) : 110 - 126
[8] Graphene-Based Materials for Hydrogen Generation from Light-Driven Water Splitting
Xie, Guancai
Zhang, Kai
Guo, Beidou
Liu, Qian
Fang, Liang
Gong, Jian Ru
ADVANCED MATERIALS, 2013, 25 (28) : 3820 - 3839
[9] Facile and Direct Hydroxylation of Benzene to Phenol over Graphene-Based Catalysts: Integrated Utilization of Greenhouse Nitrous Oxide
Zhu, Chang
Yun, Jiena
Wang, Qian
Hu, Qiaoli
Yang, Gang
ADVANCED THEORY AND SIMULATIONS, 2018, 1 (04)
[10] Recent Progress in Graphene-Based Nanostructured Electrocatalysts for Overall Water Splitting
Asad Ali
Pei Kang Shen
Electrochemical Energy Reviews, 2020, 3 : 370 - 394

← 1 2 3 4 5 →