Effect of Curvature on the Hydrogen Evolution Reaction of Graphene

Qu, Yuanju1,2; Ke, Ye2,3; Shao, Yangfan2,4; Chen, Wenzhou2; Kwok, Chi Tat2,3; Shi, Xingqiang4; Pan, Hui2

2018-11-08

10.1021/acs.jpcc.8b06750

Journal of Physical Chemistry C   影响因子和分区

1932-7447

1932-7455

Graphene has been widely studied as an electrocatalyst for hydrogen evolution reaction (HER). However, pure flat graphene is catalytically inert in HER. In this work, we investigate the effect of curvature on the improvement in the catalytic activity of pure and doped graphenes. We find that the HER performance can be dramatically improved on wavedgraphene due to localized chemical potential and Pt-analogous activity can be achieved at suitable compression. (1) For pure graphene, the calculated HER performance increases more than 50% as tuned by curvature due to reduced calculated Gibbs free energies. (2) For B- and N-doped graphene, their optimal HER catalytic ability occurs at low curvature conditions. (3) For metal-doped graphene, Mo-doped graphene exhibits excellent catalytic ability in HER at certain compressions. (4) For nitrogen-metal co-doped graphene, N-Ni and N-V co-doped graphenes can be tuned by curvature to show outstanding performance in HER with their exothermal formation energies. Our calculations demonstrate that the curvature plays a vital role in the improved HER activity of graphene and reveal the mechanism behind the improvement, which may provide guidance on the design of novel electrocatalysts for HER.

SCI ; EI

英语

其他

University of Macau[MYRG2017-00027-FST] ; University of Macau[MYRG2018-00003-IAPME]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000449888600019

AMER CHEMICAL SOC

20184606076418

Catalyst activity ; Compaction ; Doping (additives) ; Electrocatalysts ; Gibbs free energy ; Hydrogen ; Nickel compounds

Thermodynamics:641.1 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804

Web of Science

1.Foshan Univ, Sch Elect & Informat Engn, Foshan 528000, Peoples R China
2.Univ Macau, Fac Sci & Technol, Inst Appl Phys & Mat Engn, Joint Key Lab,Minist Educ, Taipa 999078, Macao, Peoples R China
3.Univ Macau, Fac Sci & Technol, Dept Electromech Engn, Taipa 999078, Macao, Peoples R China
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Qu, Yuanju,Ke, Ye,Shao, Yangfan,et al. Effect of Curvature on the Hydrogen Evolution Reaction of Graphene[J]. Journal of Physical Chemistry C,2018,122(44):25331-25338.

Qu, Yuanju.,Ke, Ye.,Shao, Yangfan.,Chen, Wenzhou.,Kwok, Chi Tat.,...&Pan, Hui.(2018).Effect of Curvature on the Hydrogen Evolution Reaction of Graphene.Journal of Physical Chemistry C,122(44),25331-25338.

Qu, Yuanju,et al."Effect of Curvature on the Hydrogen Evolution Reaction of Graphene".Journal of Physical Chemistry C 122.44(2018):25331-25338.