A HREEL investigation of adsorption and dissociation of NO on a Rh(110) surface

Cautero, G.; Astaldi, C.; Rudolf, Petra; Кискинова, М.; Rosei, R.

doi:10.1016/0167-2584(91)90671-d

Cited by 1 publication

(1 citation statement)

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“…1 Therefore, finding an efficient way to remove NO x is a demanding societal challenge and a major technological issue, as the existing technology is still far from complete NO x removal from exhausts. 2−5 A promising solution would be the catalytic abatement of NO x on surfaces, 6 among which the most studied ones are transition metals such as Ru, 7 Rh, 8,9 Pd, 10,11 Ag, 12 Ir, 13 Pt, 14 and Au 12 and bimetals 15 such as Ir@Ni. For the direct decomposition of nitrogen monoxide (NO) on transition metals, based on density functional theory (DFT) calculations and Brønsted−Evans−Polanyi relations, Falsig et al have concluded 12 that Au and Ag possess no significant reactivity.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of NO Dissociation on an Open Flat Ru(101̅1) Surface

Lan¹,

Wang

Alcamı́

et al. 2019

J. Phys. Chem. C

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Direct decomposition of NO on an open flat Ru(101̅1) surface is investigated using density functional theory. The calculations show that for this surface, dissociation barriers are very low, adsorption energies of the corresponding atomic products are almost site-independent, and atomic diffusion barriers are quite low. As a consequence, the Ru(101̅1) surface is more reactive than the flat Ru(0001) surface and has more active sites than surface steps. This conclusion opposes the general view that step edges or defects are the optimum sites for molecular dissociation and, therefore, points to new directions to improve the performance of existing catalysts.

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