Ab initio density-functional study of NO adsorption on close-packed transition and noble metal surfaces: II. Dissociative adsorption

by: Marek Gajdo[scaron], Hafner, Andreas Eichler

Journal of Physics: Condensed Matter, Vol. 18, No. 1. (2006), pp. 41-54.

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Abstract

Following our investigation of molecular NO adsorption (Gajdos et al 2006 J. Phys.: Condens. Matter 18 13), the dissociation of NO molecules on the close-packed surfaces of late transition (Co, Ni, Ru, Rh, Pd, Ir, Pt) and noble (Cu, Ag, Au) metals has been studied using first-principles density functional calculations. The nudged-elastic-band method has been used for the determination of the transition states. Our results demonstrate that the transition-state energies show a linear dependence on the dissociative chemisorption energies according to the Brønsted-Evans-Polanyi rule. The validity of this linear relationship is shown to arise from the geometrical similarity of the transition states on all metals, which are very close to the final state geometries.

@article{citeulike:1680396, abstract = {Following our investigation of molecular NO adsorption (Gajdos et al 2006 J.\&\#160;Phys.:\&\#160;Condens.\&\#160;Matter 18 13), the dissociation of NO molecules on the close-packed surfaces of late transition (Co, Ni, Ru, Rh, Pd, Ir, Pt) and noble (Cu, Ag, Au) metals has been studied using first-principles density functional calculations. The nudged-elastic-band method has been used for the determination of the transition states. Our results demonstrate that the transition-state energies show a linear dependence on the dissociative chemisorption energies according to the Br\&\#248;nsted-Evans-Polanyi rule. The validity of this linear relationship is shown to arise from the geometrical similarity of the transition states on all metals, which are very close to the final state geometries.}, author = {Gajdo[scaron], Marek and Hafner and Eichler, Andreas }, citeulike-article-id = {1680396}, doi = {10.1088/0953-8984/18/1/003}, journal = {Journal of Physics: Condensed Matter}, keywords = {dissociation, metals, nitric, noble, oxide}, number = {1}, pages = {41--54}, posted-at = {2007-09-20 20:20:31}, priority = {2}, title = {Ab initio density-functional study of NO adsorption on close-packed transition and noble metal surfaces: II. Dissociative adsorption}, url = {http://dx.doi.org/10.1088/0953-8984/18/1/003}, volume = {18}, year = {2006} }

RIS record

TY - JOUR ID - citeulike:1680396 L3 - citeulike-article-id:1680396 TI - Ab initio density-functional study of NO adsorption on close-packed transition and noble metal surfaces: II. Dissociative adsorption JF - Journal of Physics: Condensed Matter VL - 18 IS - 1 SP - 41 EP - 54 N2 - Following our investigation of molecular NO adsorption (Gajdos et al 2006 J. Phys.: Condens. Matter 18 13), the dissociation of NO molecules on the close-packed surfaces of late transition (Co, Ni, Ru, Rh, Pd, Ir, Pt) and noble (Cu, Ag, Au) metals has been studied using first-principles density functional calculations. The nudged-elastic-band method has been used for the determination of the transition states. Our results demonstrate that the transition-state energies show a linear dependence on the dissociative chemisorption energies according to the Brønsted-Evans-Polanyi rule. The validity of this linear relationship is shown to arise from the geometrical similarity of the transition states on all metals, which are very close to the final state geometries. KW - dissociation KW - metals KW - nitric KW - noble KW - oxide AU - Gajdo[scaron], Marek AU - Hafner AU - Eichler, Andreas PY - 2006/// UR - http://dx.doi.org/10.1088/0953-8984/18/1/003 ER -

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