Methanol Adsorption on PtCo(111): A DFT Study

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

Liverpool

Congreso; NANOENERGY2016; 2016

<!-- /* Font Definitions */@font-face{font-family:AdvPS6F00;panose-1:0 0 0 0 0 0 0 0 0 0;mso-font-alt:"Times New Roman";mso-font-charset:0;mso-generic-font-family:roman;mso-font-format:other;mso-font-pitch:auto;mso-font-signature:3 0 0 0 1 0;}@font-face{font-family:Times-Roman;panose-1:0 0 0 0 0 0 0 0 0 0;mso-font-alt:Times;mso-font-charset:0;mso-generic-font-family:roman;mso-font-format:other;mso-font-pitch:auto;mso-font-signature:50331651 0 0 0 1 0;} /* Style Definitions */p.MsoNormal, li.MsoNormal, div.MsoNormal{mso-style-unhide:no;mso-style-qformat:yes;mso-style-parent:"";margin:0cm;margin-bottom:.0001pt;mso-pagination:widow-orphan;font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman";mso-ansi-language:FR-CA;mso-fareast-language:FR-CA;}p{mso-style-unhide:no;mso-margin-top-alt:auto;margin-right:0cm;mso-margin-bottom-alt:auto;margin-left:0cm;mso-pagination:widow-orphan;font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman";mso-ansi-language:FR-CA;mso-fareast-language:FR-CA;}.MsoChpDefault{mso-style-type:export-only;mso-default-props:yes;font-size:10.0pt;mso-ansi-font-size:10.0pt;mso-bidi-font-size:10.0pt;}@page WordSection1{size:612.0pt 792.0pt;margin:72.0pt 90.0pt 72.0pt 90.0pt;mso-header-margin:35.4pt;mso-footer-margin:35.4pt;mso-paper-source:0;}div.WordSection1{page:WordSection1;}-->The search for efficient, reliable, cleanand inexpensive power sources has been an important research topic for years.Fuel cells are considered to be the key technology for power generation instationary, automotive, portable and even microscale systems, and have receivedconsiderable 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 auxiliarydevices for intermediating fuel processing or fuel reforming steps, which arerequired by hydrogen PEM fuel cells (H2-PEMFC) [2].The methanol adsorption on the lower indexsurface (111) of the PtCo alloy is analyzed using DFT calculations. The alloyis used as electrode of methanol direct fuel cell. The (111) surface is themost stable one under the lower index considerations. The adsorption energieswere calculated for the all-possible high symmetry site. The adsorption is afavourable process in almost all the cases considered. The most favourable siteis the Co Top with energy of -0.32 eV. The adsorbed molecule has a distance of 2.24 Å over the surface. TheC-O-Co angle decrease from 180° to 142°. The molecule experiments a distortionafter the adsorption and the Co atom under it is moved upwards. The DOS arecomputed. The mainmethanol?surface is through the Co under the adsorbed molecule. The C-H bondincreased meanwhile the O-C and O-H ere weakened.[1] A. Serova, T. Nedoseykina,O.Shvachko, C. Kwak, J. Power Sources 195, 175 (2010).[2] V. Baglio, C.D.?Urso, D.Sebastián, A. Stassi, A.S. Aricó, Int. J. Hydrogen Energy 39,  5399 (2014).