Key role of subsurface doping in optimizing active sites of IrO < sub > 2 < /sub > for the oxygen evolution reaction

Chem Commun (Camb). 2024 Mar 6. doi: 10.1039/d4cc00075g. Online ahead of print.ABSTRACTThe oxygen evolution reaction (OER) over a family of metal-doped rutile IrO2 catalysts is theoretically investigated by controlling the species and position of doped elements. The subsurface substitution doping is demonstrated to efficiently regulate the eg-filling of surface iridium sites and lower the adsorption strength of oxygen intermediates, improving the catalytic activity for the OER. Finally, based on screening, subsurface Cu- and Li-doped IrO2 models stand near the top of the volcano plot and display high levels of structural stability toward acidic OER.PMID:38445663 | DOI:10.1039/d4cc00075g

Source: Chemical Communications - March 6, 2024 Category: Chemistry Authors: Xindi Han Lei Shi Hui Chen Xiaoxin Zou Source Type: research