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/

Zendy Open

Presents the pdf analysis as premium feature

PDF Analysis

Insights

Presents the summarisation as premium feature

Summarisation

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

The carbon–carbon coupling of C (carbide) and CH (methylidyne), C and CH2 (methylene), and C and CH3 (methyl) on nickel has been studied with density functional theory using 7‐ and 13‐atom cluster models. Formation of CCH3 (ethylidyne) turned out to be the most exothermic reaction on both clusters. Experimentally, CCH3 has been identified unambiguously with a structure perpendicular to the metal surface. Thus for the C/CH3 coupling forming CCH3, we have determined the structure and potential energy surface in the coadsorbed state, transition state, and CC‐formed state. The transition state is explicitly determined on the 7‐atom cluster and the 13‐atom cluster of both nickel and cobalt. We find transition state barriers of 57 kJ/mol for the Ni7 cluster, 55 kJ/mol for the Co7 cluster, 84 kJ/mol for the Ni13 cluster, and 47 kJ/mol for the Co13 cluster. The overall reaction energies are −215, −184, −66, and −89 kJ/mol, respectively. Analysis of the TS shows a dominant contribution of the CC bond to the reaction coordinate. Cluster size effects play a role in all studied CC coupling reactions.The carbon–carbon coupling of C (carbide) and CH (methylidyne), C and CH2 (methylene), and C and CH3 (methyl) on nickel has been studied with density functional theory using 7‐ and 13‐atom cluster models. Formation of CCH3 (ethylidyne) turned out to be the most exothermic reaction on both clusters. Experimentally, CCH3 has been identified unambiguously with a structure perpendicular to the metal surface. Thus for the C/CH3 coupling forming CCH3, we have determined the structure and potential energy surface in the coadsorbed state, transition state, and CC‐formed state. The transition state is explicitly determined on the 7‐atom cluster and the 13‐atom cluster of both nickel and cobalt. We find transition state barriers of 57 kJ/mol for the Ni7 cluster, 55 kJ/mol for the Co7 cluster, 84 kJ/mol for the Ni13 cluster, and 47 kJ/mol for the Co13 cluster. The overall reaction energies are −215, −184, −66, and −89 kJ/mol, respectively. Analysis of the TS shows a dominant contribution of the CC bond to the reacti...

Electronic structure calculations and dynamics of CC coupling on nickel and cobalt