Note on CO Adsorption on Metal Surfaces

Adsorption of superheavy elements on metal surfaces.

Fully relativistic four-component density functional theory with the general gradient approximation calculations have been performed to determine the adsorption energy and position of the superheavy element 112 on a Au surface. Extended cluster as well as embedded cluster calculations were used to simulate the surface which allow for the top, bridge, and hollow adsorption sites without losing t...

Adsorption-induced stability reversal of photochromic diarylethene on metal surfaces.

A scanning tunneling microscopy study of a photochromic diarylethene adsorbed on Au and Cu reveals the reversal of thermodynamic stability between its two isomers compared to the gas phase, in solution, and its single crystal, which could result from the molecule-substrate interaction such as charge transfer and hybridization.

Theoretical study of n-alkane adsorption on metal surfaces

Xe adsorption on metal surfaces: First-principles investigations

In the present paper we report in detail the results of our first-principles investigations of Xe/metal adsorption systems which were briefly presented in an earlier publication. We investigate Xe adsorption on the Mg 0001 , Al 111 , Ti 0001 , Cu 111 , Pd 111 , and Pt 111 surfaces in the 3 3 R30° structure. Our calculations are based on density functional theory within the local-density approxi...

CO adsorption, oxidation and carbonate formation mechanisms on Fe3O4 surfaces.

By means of density functional theory calculations that account for the on-site Coulomb interaction via a Hubbard term (DFT+U), we systematically investigated CO adsorption on Fe3O4 surfaces at different coverages. It has been found that more than one CO can coadsorb on one surface iron atom on both Fetet1 and Feoct2 terminations of Fe3O4(111). The uncapped oxygen atom is the active site for CO...