Oxygen induced faceting of Cu(911)

Hagman, Benjamin; Schaëfer, Andreas; Edström, Helen; Allmen, Kim von; Gustafson, Johan

doi:10.1016/j.susc.2021.121933

Cited by 3 publications

(2 citation statements)

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“…The longer terrace thus enhances the dehydrogenation reaction. Furthermore, high index Cu surfaces can rearrange to form Cu(410), as shown upon oxygen exposure before forming oxides . This suggests both that Cu(410) may be present in the process and that this surface might be of catalytic significance.…”

Section: Introductionmentioning

confidence: 96%

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Toward Understanding the Formation of Coke during the MCS Reaction: A Theoretical Approach

2023

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In the Muller−Rochow process, where CH 3 Cl reacts with silicon to form methylchlorosilanes, copper is used as a catalyst. To provide insight into mechanisms leading to coke formation in the process, the interactions and decomposition of CH 3 Cl with four different surface orientations of copper were investigated by means of density functional theory. CH 3 Cl adsorbs weakly on the different surfaces, and decomposition occurs preferentially by splitting the C−Cl bond, leaving CH 3 and Cl on the surface. Dehydrogenation of CH 3 can be considered as a key step toward coke formation as the presence of CH 2 can lead to C−C bond coupling or further dehydrogenation. All surfaces investigated, Cu(100), Cu(111), Cu(410) and Cu( 221), show that CH 2 formation is thermodynamically favorable relative to gaseous CH 3 Cl, and the path with lowest energy barriers is found for the Cu(410) surface.

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Section: Introductionmentioning

confidence: 96%

“…Furthermore, high index Cu surfaces can rearrange to form Cu(410), as shown upon oxygen exposure before forming oxides. 16 This suggests both that Cu(410) may be present in the process and that this surface might be of catalytic significance. Cu(221) has a similar step length as Cu(410) and is a predicted facet of Cu nanoparticles.…”

Section: ■ Introductionmentioning

confidence: 99%