南方科技大学知识苑(SUSTech KC): Carbon corrosion mechanism on nitrogen-doped carbon support

题名	Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study
作者	Li，Yunqi 1; Li，Jing 1; Wang，Yang Gang2 ; Chen，Xiran 1; Liu，Mingtao 1; Zheng，Zhong 1; Peng，Xihong 3
通讯作者	Li，Yunqi
发表日期	2021-04-06
DOI	10.1016/j.ijhydene.2021.01.148
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 影响因子和分区
ISSN	0360-3199
EISSN	1879-3487
卷号	46 期号:24页码:13273-13282
摘要	In this work, density functional theory (DFT) calculations were used to investigate the mechanism of carbon corrosion on nitrogen-doped carbon support. Free energy diagrams were generated based on three proposed reaction pathways to evaluate corrosion mechanisms. The most energetically preferred mechanism on nitrogen-doped carbon was determined. The results show that the step of water dissociation to form OH was the rate-determining step for gra-G-1N (graphene doped with graphitic N) and pyrr-G-1N (graphene doped with pyrrolic N). As for graphene doped with pyridinic N, the step of COCO formation was critical. It was found that the control of nitrogen concentration was necessary for precisely designing optimized carbon materials. Abundance of nitrogen moieties aggravated the carbon corrosion. When the high potential was applied, specific types of graphitic N and pyridinic N were found to be favorable carbon modifications to improve carbon corrosion resistance. Moreover, the solvent effect was also investigated. The results provide theoretical insights and design guidelines to improve corrosion resistance in carbon support through material modification by inhibiting the adsorption of surface oxides (OH, O, and OOH).
关键词	Carbon corrosion mechanism Degradation Density functional theory Nitrogen-doped carbon Proton exchange membrane fuel cell
相关链接	[Scopus记录]
收录类别	SCI ; EI
语种	英语
学校署名	其他
资助项目	National Key Research and Development Program of China[2018YFB0105400]
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:000632376400015
出版者	PERGAMON-ELSEVIER SCIENCE LTD
EI入藏号	20210809968287
EI主题词	Corrosion resistance ; Design for testability ; Doping (additives) ; Free energy ; Graphene ; Nitrogen ; Solvents
EI分类号	Metals Corrosion:539.1 ; Thermodynamics:641.1 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Probability Theory:922.1
ESI学科分类	ENGINEERING
Scopus记录号	2-s2.0-85101187409
来源库	Scopus
引用统计	被引频次[WOS]：15
成果类型	期刊论文
条目标识符	http://sustech.caswiz.com/handle/2SGJ60CL/222639
专题	理学院_化学系
作者单位	1.Department of Automotive Engineering,School of Transportation Science and Engineering,Beihang University,Beijing,100191,China 2.Department of Chemistry,Southern University of Science and Technology,Shenzhen,518055,China 3.Sciences and Mathematics,College of Integrative Sciences and Arts,Arizona State University,Mesa,85212,United States
推荐引用方式 GB/T 7714	Li，Yunqi,Li，Jing,Wang，Yang Gang,等. Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2021,46(24):13273-13282.
APA	Li，Yunqi.,Li，Jing.,Wang，Yang Gang.,Chen，Xiran.,Liu，Mingtao.,...&Peng，Xihong.(2021).Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,46(24),13273-13282.
MLA	Li，Yunqi,et al."Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 46.24(2021):13273-13282.