Charting the Atomic C Interaction with Transition Metal Surfaces.

ABSTRACT: Carbon interaction with transition metal (TM) surfaces is a relevant topic in heterogeneous catalysis, either for its poisoning capability, for the recently attributed promoter role when incorporated in the subsurface, or for the formation of early TM carbides, which are increasingly used in catalysis. Herein, we present a high-throughput systematic study, adjoining thermodynamic plus kinetic evidence obtained by extensive density functional calculations on surface models (324 diffusion barriers located on 81 TM surfaces in total), which provides a navigation map of these interactions in a holistic fashion. Correlation between previously proposed electronic descriptors and ad/absorption energies has been tested, with the d-band center being found the most suitable one, althou

SUBMITTER: Pique O 

PROVIDER: S-EPMC9880994 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature