0000000000086066
AUTHOR
Andrew Chesnokov
Use of site symmetry in supercell models of defective crystals: Polarons in CeO2
The authors thank R. Merkle and G. W. Watson for stimulating discussions. E. K. also acknowledges partial financial support from the Russian Science Foundation for the study of charged defects under the project 14-43-00052. A. C. also acknowledges financial support from the University of Latvia Foundation (Arnis Riekstins's "MikroTik" donation). E. K. and D. G. express their gratitude to the High Performance Computer Centre in Stuttgart (HLRS, project DEFTD 12939) for the provided computer facilities whereas R. A. E. thanks the St. Petersburg State University Computer Center for assistance in high-performance calculations.
A Universal Approach to Quantify Overpotential-Dependent Selectivity Trends for the Competing Oxygen Evolution and Peroxide Formation Reactions : A Case Study on Graphene Model Electrodes
In this article, we study the competing oxygen evolution and hydrogen peroxide (H2O2) formation reactions for periodic models of graphene with different active-site concentrations by means of densi...