## Abstract A theoretical study of CH~3~ adsorbed on the (111) surface of some transition and noble metal surfaces M (M = Cu, Ni, Rh, Pt, Pd, Ag, Au) and on the Fe(100) is presented. We find that the hollow site is preferred more than the top one for Fe, Ni, Rh, and Cu, but it is the other way for
The relationship between formate adsorption energy and electronic properties: A first principles density functional theory study
โ Scribed by HongYan Ma; GuiChang Wang; Yoshitada Morikawa; Junji Nakamura
- Book ID
- 107348972
- Publisher
- SP Science China Press
- Year
- 2009
- Tongue
- English
- Weight
- 677 KB
- Volume
- 52
- Category
- Article
- ISSN
- 1674-7291
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract The formation and physicochemical properties of polymer electrolytes strongly depend on the lattice energy of metal salts. An indirect but efficient way to estimate the lattice energy through the relationship between the heterolytic bond dissociation and lattice energies is proposed in
Lattice energies for metallic salts calculated by density functional theory were listed in Table V along with literature data values. Unfortunately, an inappropriate comparison was made with results obtained by using the equation of Glasser and Jenkins published in J. Amer. Chem. Soc., 2000, 122, 63