首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Adsorption of water molecule on (001) and (110) surfaces of MgH2
Authors:JH Dai  Y Song  R Yang
Institution:1. School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weihai 264209, China;2. Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, China
Abstract:First principle calculations have been performed to explore the adsorption characteristics of water molecule on (001) and (110) surfaces of magnesium hydride. The stable adsorption configurations of water molecule on the surfaces of MgH2 were identified by comparing the total energies of different adsorption states. The (110) surface shows a higher reactivity with H2O molecule owing to the larger adsorption energy than the (001) surface, and the adsorption mechanisms of water molecule on the two surfaces were clarified from electronic structures. For both (001) and (110) surface adsorptions, the O p orbitals overlapped with the Mg s and p orbitals leading to interactions between O and Mg atoms and weakening the O–H bonds in water molecule. Due to the difference of the bonding strength between O and Mg atoms in the (001) and (110) surfaces, the adsorption energies and configurations of water molecule on the two surfaces are significantly different.
Keywords:
本文献已被 ScienceDirect 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号