CO adsorption on hydrogen saturated Ru „ 0001 ...
نویسندگان
چکیده
The interaction of CO with the Ru(0001)(131)H surface has been studied by density functional theory ~DFT! periodic calculations and molecular beam techniques. The hydrogen (131) phase induces an activation barrier for CO adsorption with a minimum barrier height of 25 kJ mol. The barrier originates from the initial repulsive interaction between the CO-4s and the Ru-d3z2-r2 orbitals. Coadsorbed H also reduces the CO adsorption energy considerably and enhances the site preference of CO. On a Ru~0001!~131!H surface, CO adsorbs exclusively on the atop position. © 2001 American Institute of Physics. @DOI: 10.1063/1.1395625#
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