A density-functional theory study of water on clean and hydrogen preadsorbed Rh(111) surfaces |
| |
Authors: | Hamada Ikutaro Morikawa Yoshitada |
| |
Institution: | WPI-Advanced Institute for Materials Research, Tohoku University, Sendai, Japan. ikutaro@wpi-aimr.tohoku.ac.jp |
| |
Abstract: | We study the water bilayer on clean and hydrogen preadsorbed Rh(111) surfaces by means of density-functional theory with the generalized gradient approximation and the van der Waals density functional, to investigate the influence of adsorbed hydrogen on the adsorption state of water. We found that adsorbed hydrogen interacts repulsively with water through its 1b(1) and 4a(1) orbitals. The repulsion dominates at high hydrogen coverage, resulting in a hydrophobic Rh(111)-H surface. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|