Ethanol adsorption on Ni doped Mo2C(001): A DFT study

A. JUAN; JIMENEZ, MARÍA JULIA; M. SOSA LISSARRAGUE; BECHTHOLD, PABLO; E. GONZÁLEZ; JASEN, P.V.

Palma

Conferencia; 5th International Conference on Applied Surface Science; 2022

Ethanol adsorption on Ni/Mo2C (001) surface at low coverage is studied using density functional theory calculations (with van deer Waals corrections). The Mo2C surface is modeled  from the hexagonal closed-packed (hcp) phase carbide (b-Mo2C). We considered the Mo termination and a single Ni as an adatom. The most favorable location for  Ni was a fcc site and some charge is transferred from the surface to this atom. Ethanol is then adsorbed on top of this Ni site with -1.47 eV. The electronic structure (DOS) of Mo2C present a metallic character and Ni a narrow d band shifted above the Fermi level by the carbide influence. The DOS of ethanol based states are stabilized to lower energies. The most affected are those states from ?OH group. A bond is formed between Ni-O(Ethanol) while the ?OH distance shows an elongation of only 1.7 %.