The importance of a charge transfer descriptor for screening potential CO2 reduction electrocatalysts

ABSTRACT: It has been over twenty years since the linear scaling of reaction intermediate adsorption energies started to coin the fields of heterogeneous and electrocatalysis as a blessing and a curse at the same time. It has established the possibility to construct activity volcano plots as a function of a single or two readily accessible adsorption energies as descriptors, but also limited the maximal catalytic conversion rate. In this work, it is found that these established adsorption energy-based descriptor spaces are not applicable to electrochemistry, because they are lacking an important additional dimension, the potential of zero charge. This extra dimension arises from the interaction of the electric double layer with reaction intermediates which does not scale with adsorption energies. At

SUBMITTER: Ringe S 

PROVIDER: S-EPMC10162986 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature