DFT study of methanol adsorption on PtCo(111)

ORAZI, V.; BECHTHOLD, P.; JASEN, P.V.; FACCIO, R.; PRONSATO, M.E.; GONZÁLEZ, E.A.

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Año: 2017 vol. 420 p. 383 - 389

0169-4332

<!-- /* Font Definitions */@font-face{font-family:"ＭＳ 明朝";mso-font-charset:78;mso-generic-font-family:auto;mso-font-pitch:variable;mso-font-signature:1 134676480 16 0 131072 0;}@font-face{font-family:"ＭＳ 明朝";mso-font-charset:78;mso-generic-font-family:auto;mso-font-pitch:variable;mso-font-signature:1 134676480 16 0 131072 0;}@font-face{font-family:Cambria;panose-1:2 4 5 3 5 4 6 3 2 4;mso-font-charset:0;mso-generic-font-family:auto;mso-font-pitch:variable;mso-font-signature:-536870145 1073743103 0 0 415 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:Cambria;mso-ascii-font-family:Cambria;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"ＭＳ 明朝";mso-fareast-theme-font:minor-fareast;mso-hansi-font-family:Cambria;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;}.MsoChpDefault{mso-style-type:export-only;mso-default-props:yes;font-family:Cambria;mso-ascii-font-family:Cambria;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"ＭＳ 明朝";mso-fareast-theme-font:minor-fareast;mso-hansi-font-family:Cambria;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;}@page WordSection1{size:612.0pt 792.0pt;margin:72.0pt 90.0pt 72.0pt 90.0pt;mso-header-margin:36.0pt;mso-footer-margin:36.0pt;mso-paper-source:0;}div.WordSection1{page:WordSection1;}-->Methanoladsorption on PtCo(111) surface at low coverage is studied using DensityFunctional Theory (DFT) calculations without and with van der Waalscorrections. We investigated the PtCo FCT alloy surface with a uniformdistribution. The most favorable site for CH3OH adsorption is on topof a Co atom, with an adsorption energy of −0.92 eV. Methanol attachs to thesurface by the O atom, with a distance of 2.24 Å. The molecule presents a smalldistortion after adsorption. The C-O-Co bond angle is 142° The C-H bonds arestrengthened whereas the C-O and O-H bonds are weakened. A charge transfer fromC atom to O atom occurs upon adsorption, and then further transfer occurs tothe Co atom on the surface. The calculated vibrational frequencies for adsorbedmethanol present a red-shift displacement compared to gas-phase, confirming theadsorption process.