Methanol Adsorption on PtCo(111). A DFT Study

V. ORAZI, P. JASEN, E. GONZALEZ, P. BECHTHOLD, A. JUAN

Conferencia; 2nd International Conference on Applied Surface Science; 2017

ELSEVIER

Theuse of methanol as fuel has several advantages in comparison to hydrogen: it isa cheap liquid fuel, easily handled, transported, and stored, and with a hightheoretical energy density. Pt is the most active metal for methanolelectrooxidation. However, its low abundance, high cost limit commercialapplications and its performance are far from acceptable for their use aselectrode in fuel cells. The alloying of Pt with Co have comparable and evenbetter catalytic activity. First-principles calculations were performed usingDFT, using the VASP code with Vander Waals corrections. Electronic structurewas analyzed by the total density of states (TDOS) and partial density ofstates (PDOS). Bond Order (BO) and Overlap Population (OP) as implemented inthe DDEC6 method and vibrational frequencies was also calculated.