- 作者: 謝代前
- 作者服務機構: Institute of Theoretical and Computational Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, P. R. China
- 中文摘要: Density functional theory calculations have been carried out for hydrogen adsorption on an Rh(111) surface for three surface cells (2 × 2), (O3 ’O3) and (1 × 1). Geometrical structures were optimized to determine the chemisorption energies. The diffusion barriers and vibrational frequencies for hydrogen adsorbed on Rh(111) have also been evaluated. The 3-fold hollow site was found to be the most stable site. The effect of surface relaxation was also investigated and found to be small. The calculated vibrational frequencies of 80~105 and 133~140 meV at the 3-fold hollow site were attributed to the asymmetric and symmetric stretching modes of H atom, respectively, and in very good agreement with the observed vibrational frequencies of 79~90 and ~135 meV.
- 英文摘要: --
- 中文關鍵字: Adsorption; Vibrational spectra; Hydrogen; Rh(111) surface.
- 英文關鍵字: --