Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
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邻位 Ag(1 1 n) 表面的电子各向异性：氢吸附的能量学
DOI：
10.1021/acs.jpcc.5b08041
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发表时间：
2016
影响因子：
3.7
通讯作者：
E. Santos
中科院分区：
文献类型：
--
作者：
M. F. Juárez;E. Santos
用密度泛函理论研究了氢原子在平面（1 0 0）、（1 1 1）和台阶（1 1 n）银表面的吸附和扩散.在低覆盖度下，氢原子倾向于吸附在台阶上而不是平台上。步骤上的氢的吸附能保持几乎相同的所有（1 1 n）表面，显示这些网站上的轨道的本地字符。然而，露台上的情况就不同了。吸附作用与阶地的位置和长度有关。氢的稳定性在阶地中部较高。与平面（1 0 0）表面相反，当台阶上的覆盖度增加时，吸附能降低。向上或向下扩散的小激活势垒表明氢原子在室温下可以容易地到达台阶。
We have investigated the adsorption and diffusion of hydrogen atoms at planar (1 0 0), (1 1 1), and stepped (1 1 n) silver surfaces by density functional theory. At low coverage, hydrogen atoms tend to adsorb on step sites rather than on the terrace. The adsorption energy for hydrogen on steps stays almost the same for all (1 1 n) surfaces, showing the local character of the orbitals on these sites. However, the situation is different on the terrace. The adsorption depends on both the position and the length of the terrace. The stability of hydrogen is higher on the middle of the terrace. In contrast to the planar (1 0 0) surface, the adsorption energy decreases when the coverage on the steps increases. Small activation barriers for the up- or downward diffusion show that hydrogen atoms can reach the steps easily at room temperature.