Development and Assessment of a Criterion for the Application of Bronsted-Evans-Polanyi Relations for Dissociation Catalytic Reactions at Surfaces.

ABSTRACT: We propose and assess a criterion for the application of Brønsted-Evans-Polanyi (BEP) relations for dissociation reactions at surfaces. A theory-to-theory comparison with density functional theory calculations is presented on different reactions, metal catalysts, and surface terminations. In particular, the activation energies of CH, CO, and trans-COOH dissociation reactions on (100), (110), (111), and (211) surfaces of Ni, Cu, Rh, Pd, Ag, and Pt are considered. We show that both the activation energy and the reaction energy can be decomposed into two contributions that reflect the influence of reactant and products in determining either the activation energy or the reaction energy. We show that the applicability of the BEP relation implies that the reaction energy and activation en

SUBMITTER: Ding ZB 

PROVIDER: S-EPMC6614882 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature