Understanding of Selective H-2 Generation from Hydrazine Decomposition on Ni(111) Surface

标题

作者

作者:Yin, H (Yin, Hui)^[1 ]; Qiu, YP (Qiu, Yu-Ping)^[1 ]; Dai, H (Dai, Hao)^[1 ]; Gan, LY (Gan, Li-Yong)^[1 ]; Dai, HB (Dai, Hong-Bin)^[1 ]; Wang, P (Wang, Ping)^[1 ]

期刊信息

JOURNAL OF PHYSICAL CHEMISTRY C

卷:122

期:10

页:5443-5451

DOI:10.1021/acs.jpcc.7b11293

出版年:MAR 15 2018

文献类型:Article

查看期刊影响力

4.536	4.796
2016	5 年

JCR® 类别	类别中的排序	JCR 分区
CHEMISTRY, PHYSICAL	31/146	Q1
MATERIALS SCIENCE, MULTIDISCIPLINARY	43/275	Q1
NANOSCIENCE & NANOTECHNOLOGY	25/87	Q2

摘要

Catalytic decomposition of hydrazine monohydrate (N2H4H2O) over Ni-based catalysts has been extensively investigated as a promising hydrogen generation means for onboard or portable applications. Despite the flourishing experimental development of Ni-based catalysts, the mechanistic study of catalytic decomposition process is still in its infancy. Herein, we report a first-principles study of the elementary steps in N2H4 decomposition over the Ni(111) surface. The calculations show that the decomposition behaviors of N2H4 strongly depend on the surface coverage. At a higher coverage of 0.25 ML, the calculation results are in excellent agreement with the experimental observation. Our calculations, for the first time, presented a complete picture of catalytic selective H-2 generation from N2H4 decomposition over Ni surface. Such mechanistic understanding may lay the foundation for the development of high-performance Ni-based catalyst for promoting hydrogen generation from N2H4.