This paper performs first-principles calculations based on the density functional theory (DFT) to investigate the interaction of H and B atoms with ordered Ni3Fe (111) surface. The results showed that the B atom can be strongly absorbed onto the surface, and absorption energies of B atoms are much lower than that of H atoms. It indicates that the B atom can be easily bound by the ordered Ni3Fe surface, which occupies the suitable site and inhibits the access of H into the matrix. Furthermore, electronic structure analysis is presented to understand that the adsorption energy of H atom higher than that of B atom is accrediting to its anti-bonding state being pushed up to the Fermi level when an H atom is absorbed on the (111) surface of the ordered Ni3Fe
LIU Jing-ying, XIE Yao-ping, CHEN Ye-xin, HUANG Xiao-jun, ZHAO Shi-jin
. Effect of Electronic Structure on Adsorption of H and B Atoms on Ordered Ni-3Fe Surface[J]. Journal of Shanghai University, 2012
, 18(6)
: 567
-571
.
DOI: 10.3969/j.issn.1007-2861.2012.06.004
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