Vladislav Ivaništšev

An Open Data Approach for Comparing CO2 Sorbents

Abstract The rapid growth of research on CO2 capture has led to the development of hundreds of novel sorbents. Their direct comparison is challenging because the reported metrics, testing conditions, and data formats vary across studies. This study examines developments reported...

Getting Around the Intrinsic Errors of Density Functional Theory Calculations in Electrocatalysis

Abstract This article shows that the intrinsic gas-phase error in density functional theory (DFT) calculations can be effectively eliminated by referencing adsorption energies and reaction barriers to surface-bound intermediates rather than to molecular species. In oxygen reducti...