Published in
Royal Society of Chemistry, Journal of Materials Chemistry A: materials for energy and sustainability, 40(4), p. 15631-15637
DOI: 10.1039/c6ta03208g
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Porous BN with vacancy defects for selective removal of CO from H2 feed gas in hydrogen fuel cells: a DFT study
Journal article published in 2016 by
Lanlan Li,
Xiaofei Yu 
,
Xiaojing Yang,
Yi Fang,
Xinghua Zhang,
Xuewen Xu ,
Peng Jin,
Chengchun Tang
,
Xiaojing Yang,
Yi Fang,
Xinghua Zhang,
Xuewen Xu ,
Peng Jin,
Chengchun Tang
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Abstract
This work introduces a sorbent (p-BN with monovacancy defects) for separation and capture of CO from H2 feed gas. The difference between Eads(CO) and Eads(H2) is calculated to be 6.27 and 4.09 eV for VB and VN, respectively, suggesting that p-BN with vacancy defects is an efficient sorbent.