Stability and reactivity of metal nanoclusters supported on transition metal carbides† † Electronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3na00231d

ABSTRACT: Small particles of transition metals (TM) supported on transition metal carbides (TMC) – TMn@TMC – provide a plethora of design opportunities for catalytic applications due to their highly exposed active centres, efficient atom utilisation and the physicochemical properties of the TMC support. To date, however, only a very small subset of TMn@TMC catalysts have been tested experimentally and it is unclear which combinations may best catalyse which chemical reactions. Herein, we develop a high-throughput screening approach to catalyst design for supported nanoclusters based on density functional theory, and apply it to elucidate the stability and catalytic performance of all possible combinations between 7 monometallic nanoclusters (Rh, Pd, Pt, Au, Co, Ni and Cu) and 11 stable support surfa

SUBMITTER: Prats H 

PROVIDER: S-EPMC10262968 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature