Linear scaling relations for N2H4 decomposition over transition metal catalysts
作者:Zhang, DX (Zhang, Deng-Xue)[ 1 ] ; Yin, H (Yin, Hui)[ 1 ] ; Zhong, HF (Zhong, Hua-Fu)[ 1 ] ; Gan, LY (Gan, Li-Yong)[ 1 ] ; Wang, P (Wang, Ping)[ 1 ]
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷: 45 期: 32 页: 16114-16121
DOI: 10.1016/j.ijhydene.2020.04.054
出版年: JUN 11 2020
文献类型:Article
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摘要
Catalytic decomposition of hydrazine monohydrate (N2H4 center dot H2O) represents a promising hydrogen storage/production technology. Nowadays, the development of N2H4 decomposition catalysts is sluggish due primarily to a lack of universal screening rules. Herein, with the aid of first-principles calculations, we identify a reliable descriptor, N2H4 adsorption energy, to properly address N2H4 decomposition kinetics on TM catalysts. Particularly, we extract linear scaling relations between the adsorption energetics of key intermediates, H (and N2H3) vs. NH2 that exert a fundamental limitation on the H-2 selectivity of N2H4 decomposition over elementary transition metal catalysts. We propose that catalysts with optimum H-2 selectivity may be achieved by independently stabilizing and destabilizing adsorption of H (or N2H3, or both) and NH2, respectively. The disclosed dissociation behaviors of N2H4 and their physical origins are expected to advance the rational design of advanced catalysts for selectively promoting H-2 production from N2H4. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
关键词
作者关键词:N2H4 decomposition; Scaling correlations; Activity; Selectivity of H-2 production
KeyWords Plus:DENSITY-FUNCTIONAL THEORY; HYDROUS HYDRAZINE DECOMPOSITION; HIGHLY EFFICIENT CATALYSTS; NI-PT NANOPARTICLES; MOLYBDENUM CARBIDE; PLANE-WAVE; REACTION INTERMEDIATE; ALKALINE-SOLUTION; H-2 GENERATION; ENERGY
作者信息
通讯作者地址: Gan, LY; Wang, P (通讯作者)
显示更多South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510641, Guangdong, Peoples R China.
地址:
显示更多[ 1 ] South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510641, Guangdong, Peoples R China
电子邮件地址:ganly@cqu.edu.cn; mspwang@scut.edu.cn
基金资助致谢
基金资助机构显示详情授权号
National Natural Science Foundation of China
11504303
51671087
National Natural Science Foundation of China
51621001
National Key R&D Program of China
2018YFB1502104
National Natural Science Foundation of Guangdong Province
2016A030312011
Special Support Plan for National 10000-talents Program
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出版商
PERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
期刊信息
Impact Factor (影响因子): Journal Citation Reports
类别 / 分类
研究方向:Chemistry; Electrochemistry; Energy & Fuels
Web of Science 类别:Chemistry, Physical; Electrochemistry; Energy & Fuels