Toward an Understanding of Linear Scaling Relations through Energy Decomposition Analysis.

ABSTRACT: The discovery of linear scaling relations has fundamentally changed the field of heterogeneous catalysis. The scaling relations have been rationalized based on the d-band theory, specifically a separation of sp and d electron contributions to adsorption energies. Within the framework of energy decomposition analysis, a full understanding of such a separation would require one to further break down the adsorption energy into distinct energy components such as electrostatics, polarization, charge transfer, and van der Waals interactions, and to examine the sp and d contributions to each of them. As a step in this direction, we analyzed the interaction energy between CH _x (x = 1-4) adsorbates and fcc(100) transition metal surfaces (M = Cu, Ag, Au, Rh, and Pt), with th

SUBMITTER: DiCenso J 

PROVIDER: S-EPMC12308437 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature