A Density Functional Benchmark for Dehydrogenation and Dehalogenation Reactions on Coinage Metal Surfaces.

ABSTRACT: The on-surface synthesis of low-dimensional organic nanostructures has been extensively investigated through both experimental and theoretical methods, particularly by density functional theory (DFT). However, the complex mixture of interactions often poses challenges within the DFT framework, and there is a knowledge-gap regarding how the choice of DFT approach affects the computed results. Here, five different approaches including vdW interactions, i. e., PBE+D3, PBE+vdW^surf, rev-vdWDF2, r²SCAN+rVV10 and BEEF-vdW, are employed to describe three prototypical on-surface reactions; dehydrogenation of benzene, debromination of bromobenzene, and deiodination of iodobenzene on the (111) facets of the coinage metals. Overall, rev-vdW-DF2 outperforms the other methods in de

SUBMITTER: Chen L 

PROVIDER: S-EPMC11747582 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature