Shifting the scaling relations of single-atom catalysts for facile methane activation by tuning the coordination number.

ABSTRACT: We investigate oxidative methane activation on a wide range of single transition metal atom catalysts embedded on N-doped graphene derivatives using density functional theory calculations. An inverse scaling relationship between *O formation and its hydrogen affinity is observed, consistent with a previous report. However, we find that the latter scaling line can be shifted towards a more reactive region by tuning the coordination number (CN) of the active metal sites. Specifically, we find that lowering the CN plays an important role in increasing the reactivity for methane activation via a radical-like transition state by moving the scaling lines. Thus, in the new design strategy suggested here, different from the conventional efforts focusing mainly on breaking the scaling relati

SUBMITTER: Choi C 

PROVIDER: S-EPMC8179458 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature