Water co-adsorption and electric field effects on borohydride structures on Os(1 1 1) by first-principles calculations

详细信息    查看全文

• 作者：Mary Clare Sison Esca?o ; Ryan Lacdao Arevalo ; Elod Gyenge ; Hideaki Kasai
• 关键词：Borohydride ; Osmium ; Water monomer ; Electric field ; Density functional theory ; Hydrogen generation
• 刊名：Journal of Alloys and Compounds
• 出版年：2013
• 出版时间：15 December, 2013
• 年：2013
• 卷：580
• 期：supp_S1
• 页码：S6-S9
• 全文大小：1126 K

文摘

Periodic density functional theory calculations are performed to investigate the nature of the BH_4ad and its interaction with H₂O_ad in the presence of homogenous electric field. We observed a significant charge polarity of BH_4ad on Os(1 1 1) and such property could explain the electrostatic interaction with water monomer (H_ad) with its HOH plane parallel to the surface. This interaction changes the BH_ad molecular structure to BH_3ad + H_ad. In the presence of homogenous electric field, the water co-adsorption effect is reduced due to the stabilization of H₂O_ad on the surface and the deviation of the O-H bond from the plane, decreasing the electrostatic interaction between BH_4ad and H₂O_ad. These fundamental findings imply accessible control of borohydride structures on an electrode surface, which could be relevant for direct borohydride fuel cell (DBFC) and reversible hydrogen storage/release applications.