English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The presence of sulfur atoms on the Pd(100) surface is known to hinder thedissociative adsorption of hydrogen. Using density-functional theory and thefull-potential linear augmented plane-wave method, we investigate the potentialenergy surface (PES) of the dissociative adsorption of H_2 on the sulfurcovered Pd(100) surface. The PES is changed significantly compared to thedissociation on the clean Pd(100) surface, in particular for hydrogen close tothe S atoms. While the hydrogen dissociation at the clean Pd(100) surface isnon-activated, for the (2x2) sulfur adlayer (coverage Theta_S= 0.25) thedissociation of H_2 is inhibited by energy barriers. Their heights stronglydepend on the distance between the hydrogen and sulfur atoms leading to ahighly corrugated PES. The largest barriers are in the vicinity of the sulfuratoms due to the strong repulsion between sulfur and hydrogen. Still thehydrogen dissociation on the (2x2) sulfur covered Pd(100) surface isexothermic. Thus the poisoning effect of sulfur adatoms for H_2 dissociation atlow sulfur coverage (Theta_S <= 0.25) is mainly governed by the formation ofenergy barriers, not by blocking of the adsorption sites. For the c(2x2) sulfuradlayer (Theta_S= 0.5), the PES for hydrogen dissociation is purely repulsive.This is due to the fact that for all different possible adsorption geometriesthe hydrogen molecules come too close to the sulfur adatoms before thedissociation is completed.

physical review. b, condensed matter

<i>Ab initio</i>calculation of the potential energy surface for the dissociation of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on the sulfur-covered Pd(100) surface

Ab initiocalculation of the potential energy surface for the dissociation ofH2on the sulfur-covered Pd(100) surface