Methanol Adsorption on PtCo(111): A DFT Study

V.ORAZI; E.A. GONZALEZ; V.CARDOSO SCHWINDT; P. BECHTHOLD; L. SOURROUILLE; J.S ARDENGHI; P.V. JASEN

Liverpool

Congreso; International Conference on Nanotechnology, Nanomaterials & Thin Films for Energy Applications; 2016

Physics Department, University of Liverpool

The search for efficient, reliable, clean and inexpensive power sources has been an important research topic for years. Fuel cells are considered to be the key technology for power generation in stationary, automotive, portable and even microscale systems, and have received considerable research attention around the world in recent years [1].Methanol is attractive because is a low-cost, renewable liquid fuel, and much easier to store and transport without any auxiliary devices for intermediating fuel processing or fuel reforming steps, which are required by hydrogen PEM fuel cells (H2-PEMFC) [2].The methanol adsorption on the lower index surface (111) of the PtCo alloy is analyzed using DFT calculations. The alloy is used as electrode of methanol direct fuel cell. The (111) surface is the most stable one under the lower index considerations. The adsorption energies were calculated for the all-possible high symmetry site. The adsorption is a favourable process in almost all the cases considered. The most favourable site is the Co Top with energy of -0.32 eV. The adsorbed molecule has a distance of 2.24 Å over the surface. The C-O-Co angle decrease from 180° to 142°. The molecule experiments a distortion after the adsorption and the Co atom under it is moved upwards. The DOS are computed. The main methanol?surface is through the Co under the adsorbed molecule. The C-H bond increased meanwhile the O-C and O-H ere weakened.