TY - JOUR

T1 - NO adsorption and diffusion on unreconstructed Pt{1 0 0} surface. A density functional theory investigation

AU - Ranea, Víctor A.

AU - Bea, Edgar A.

AU - Mola, Eduardo E.

AU - Imbihl, Ronald

N1 - Funding Information: The authors acknowledge the valuable help provided by Dr. Isabel Irurzun. This work was financially supported by the Consejo Nacional de Investigaciones Cientı´ficas y Técnicas, CONICET, Universidad Nacional de La Plata, UNLP, Fundación Antorchas, and Agencia Nacional de Promoción Cientı´fica y Tecnológica, ANPCyT.

PY - 2006/7/1

Y1 - 2006/7/1

N2 - Ab initio density functional theory was used to investigate the adsorption and diffusion of a single NO molecule on the unreconstructed Pt{1 0 0}-(1 × 1) surface. To our knowledge this is the first theoretical study of the NO diffusion activation energy on the Pt{1 0 0} surface. The most stable adsorption position for NO corresponds to the bridge site with the axis of the molecule perpendicular to the surface. The bond of the NO molecule to the surface is through the N-atom. We found that there is a low adsorption energy when the NO molecule is bonded through the O-atom and the axis is perpendicular to the surface, for the three high symmetry sites investigated. NO diffusion between bridge-hollow sites, bridge-atop sites, and hollow-atop sites was also investigated. The barrier for NO diffusion is 0.41 eV, which corresponds to the energy difference between the bridge and hollow sites. This value is around 15% of the highest adsorption energy found on this surface. NO stretch frequencies are also calculated for the three high symmetry sites investigated.

AB - Ab initio density functional theory was used to investigate the adsorption and diffusion of a single NO molecule on the unreconstructed Pt{1 0 0}-(1 × 1) surface. To our knowledge this is the first theoretical study of the NO diffusion activation energy on the Pt{1 0 0} surface. The most stable adsorption position for NO corresponds to the bridge site with the axis of the molecule perpendicular to the surface. The bond of the NO molecule to the surface is through the N-atom. We found that there is a low adsorption energy when the NO molecule is bonded through the O-atom and the axis is perpendicular to the surface, for the three high symmetry sites investigated. NO diffusion between bridge-hollow sites, bridge-atop sites, and hollow-atop sites was also investigated. The barrier for NO diffusion is 0.41 eV, which corresponds to the energy difference between the bridge and hollow sites. This value is around 15% of the highest adsorption energy found on this surface. NO stretch frequencies are also calculated for the three high symmetry sites investigated.

KW - Chemisorption

KW - Density functional calculations

KW - Low index single crystal surfaces

KW - Nitrogen oxides

KW - Platinum

KW - Surface diffusion

KW - Surface relaxation and reconstruction

UR - http://www.scopus.com/inward/record.url?scp=33745450637&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2006.04.005

DO - 10.1016/j.susc.2006.04.005

M3 - Article

AN - SCOPUS:33745450637

VL - 600

SP - 2663

EP - 2669

JO - Surface science

JF - Surface science

SN - 0039-6028

IS - 13

ER -