.png){kind=icon}
.png){kind=icon}
Return
Local atomic and electronic environment descriptors determined stability and oxygen evolution activity in Ta-doped RuO2
.png){kind=icon}
PRE
AI
Y
L
L
DOI：10.1088/1361-6463/ae5980.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Ta-doped RuO2 has emerged as a highly promising catalyst due to its exceptional oxygen evolution reaction (OER) activity and stability. In this study, we employed density functional theory (DFT) to develop a linear descriptor model based on Ta numbers, systematically investigating the effects of Ta doping on OER performance. This approach establishes a clear structure-property relationship that directly connects atomic-scale features with catalytic activity and stability. Our analysis reveals that intra-layer Ta-O-Ru local configurations simultaneously enhance both catalytic activity and stability, while inter-layer Ta-O-Ru structures significantly compromise catalytic activity. At the optimal doping concentration of 36%, the Ta doped RuO2(110) exhibits improved stability and OER activity with an overpotential reduction of 0.10 V from DFT calculations. The improved performance originates from the Ta modulates the adsorption energy of intermediates by lowering the bonding orbitals between intermediates and Ru sites, while the stabilized Ta-O bonds enhance durability. Our work offers novel insights into resolving complex stability-activity relationships, providing the fundamental guidance for enhancing both catalytic performance and durability through rational doping strategies.
Keywords:
structural descriptor
crystal field theory
oxygen evolution reaction
Journal
IF:
3.2
Papers:
2.6W
Citations:
4.9W
Organization
Cited Papers