PNNL

Abstract

Adsorbate-adsorbate lateral interactions at relevant surface coverages have a significant effect on the chemical kinetics thereby influencing the activity of a heterogeneous catalyst. Coveragedependent kinetic and thermodynamic parameters must be therefore included in the study of such complex systems, to properly predict the turnover frequencies and kinetic trends. Thus, it becomes extremely important to accurately capture the strength of the lateral interactions between the neighboring species under the realistic reaction conditions. In this perspective, we discuss the existing various computational and experimental methods for determining adspecies coverage and configurational effects. The choice of the tools and methods employed in the study depends on various factors such as time, length scales, computational cost, the presence of solvents, and reaction conditions. The applications of each method and respective challenges are also discussed here. Lastly, we discuss the recent development and future of the state-of-the-art for inclusion of surface coverage, and configuration into a holistic picture for accurate prediction of catalytic behavior.