e-Journal of Surface Science and Nanotechnology
Online ISSN : 1348-0391
ISSN-L : 1348-0391
Regular Papers
First Principles Study on the Adsorption and Dehydrogenation of Borohydride on Mn(111)
Ryan L. ArevaloMary Clare S. EscañoHideaki Kasai
ジャーナル フリー

2011 年 9 巻 p. 257-264


The mechanism of adsorption and dehydrogenation of borohydride (BH4) on Mn(111) is explored through first principles calculations within Density Functional Theory (DFT). It is found that the preferred sites for adsorption are the bridge site wherein the adsorbate dissociates resulting to BH2,ads+2Hads (“ads” means in the adsorbed state on the surface) fragments characterized by the competing dzz and dxz,yz interactions of the Mn-d states of the surface with the H-s and B-p states of the adsorbate, and the fcc hollow site wherein the adsorption is molecular. Water molecule is formed when a hydroxyl radical bonds with hydrogen atom on top of an initially adsorbed borohydride. It passes through a metastable state, then an intermediate state and finally the most stable state. [DOI: 10.1380/ejssnt.2011.257]


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