Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

doi:10.1093/nsr/nwx119

	Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications
	Wang, Youwei ; Qiu, Wujie ; Song, Erhong ; Gu, Feng ; Zheng, Zhihui ; Zhao, Xiaolin ; Zhao, Yingqin ; Liu, Jianjun ; Zhang, Wenqing 1
刊名	NATIONAL SCIENCE REVIEW
	2018
卷号	5 期号:3 页码:327
关键词	activity descriptors electrocatalysts adsorption energy energy storage applications overpotential
ISSN号	2095-5138
DOI	10.1093/nsr/nwx119
英文摘要	Energy storage technologies, such as fuel cells, ammonia production and lithium-air batteries, are important strategies for addressing the global challenge of energy crisis and environmental pollution. Taking overpotential as a direct criterion, we illustrate in theory and experiment that the adsorption energies of charged species such as Li++ e(-) and H++ e(-) are a central parameter to describe catalytic activities related to electricity-in/electricity-out efficiencies. The essence of catalytic activity is revealed to relate with electronic coupling between catalysts and charged species. Based on adsorption energy, some activity descriptors such as d-band center, eg-electron number and charge-transfer capacity are further defined by electronic properties of catalysts that directly affect interaction between catalysts and charged species. The present review is helpful for understanding the catalytic mechanisms of these electrocatalytic reactions and developing accurate catalytic descriptors, which can be employed to screen high-activity catalysts in future high-throughput calculations and experiments.
学科主题	Multidisciplinary Sciences
出版者	OXFORD UNIV PRESS
WOS记录号	WOS:000440951600012
资助机构	This work was supported by the National Natural Science Foundation of China (51432010 and 21573272), the Program of Shanghai Subject Chief Scientist (16XD1401100) and a research grant from the Science and Technology Commission of Shanghai Municipality (16DZ2260600). ; This work was supported by the National Natural Science Foundation of China (51432010 and 21573272), the Program of Shanghai Subject Chief Scientist (16XD1401100) and a research grant from the Science and Technology Commission of Shanghai Municipality (16DZ2260600).
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/24935]
专题	中国科学院上海硅酸盐研究所
作者单位	1.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 2.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China
推荐引用方式 GB/T 7714	Wang, Youwei,Qiu, Wujie,Song, Erhong,et al. Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications[J]. NATIONAL SCIENCE REVIEW,2018,5(3):327, 341.
APA	Wang, Youwei.,Qiu, Wujie.,Song, Erhong.,Gu, Feng.,Zheng, Zhihui.,...&Zhang, Wenqing.(2018).Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications.NATIONAL SCIENCE REVIEW,5(3),327.
MLA	Wang, Youwei,et al."Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications".NATIONAL SCIENCE REVIEW 5.3(2018):327.