期刊
APPLIED SURFACE SCIENCE
卷 362, 期 -, 页码 562-571出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2015.11.011
关键词
Dehydrogenation; Defective h-BN sheets; Hydrogen acceptors
类别
资金
- Fundamental Research Funds for the Central Universities [XDJK2012C038, XDJK2014D044]
- National Natural Science Foundation of China [11304410]
- Natural Science Research and Technology Department of Guizhou Province Qiankehe LH word [20157021]
The dehydrogenation of pristine and defective h-BN sheets-supported ammonia borane (AB) systems is investigated by the first-principles method. The results show that nitrogen or boron atoms at the edges of vacancies are used as hydrogen acceptors which plays a crucial role in the process of dehydrogenation between the defective h-BN sheets and AB. The energy barriers to the transfer of hydrogen from AB to the defective h-BN sheets are low and the processes are significantly exothermic, indicating that these reactions are thermodynamically favorable. The hydrogenated defective h-BN sheets (protonic and hydridic hydrogens transfer from AB to the defective h-BN sheets) further react with AB to release H-2 with low reaction barriers. Our theoretical study demonstrates that the defective h-BN sheets can be the effective metal-free catalysts. Furthermore, the potential advantage of such dehydrogenation process is the fact that no other elements are being introduced into the system. (C) 2015 Elsevier B.V. All rights reserved.
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