Electronic Structure Descriptors for CO2 Conversion Activity in Perovskite Oxides
Abstract
Electronic structure descriptors have been widely used to rationalize catalytic activity, but their application to CO2-to-CH4 conversion in perovskite oxides remains relatively limited. Here, we investigate six electronic structure descriptors related to band centers and bandwidths. We find that the unoccupied transition-metal (TM) 3d-band center, charge-transfer energy, and the ratio of the unoccupied TM 3d to occupied O 2p bandwidths, W3d/W2p, exhibit negative correlations with CH4 activity. These qualitative trends are further quantified using a parametric brute-force searching (BFS) approach to obtain explicit fitting equations. Notably, the selected equations depend only on W3d/W2p, providing an electronic structure perspective on the enhanced activity in double perovskites. We apply the selected equation to screen 24 La-based double perovskites. This screening suggests that La2CoGaO6, La2CoAlO6, and Ti-containing compositions are promising candidates. The present approach can help identify descriptor-activity relationships and guide materials screening in perovskite oxides.
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BibTeX
@misc{jin2026electronic,
title = {{Electronic Structure Descriptors for CO$_2$ Conversion Activity in Perovskite Oxides}},
author = {Hyo-sun Jin and Jiyeon Kim and Sooran Kim},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.10268},
eprint = {2610.10268},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.10268},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Electronic Structure Descriptors for CO_2 Conversion Activity in Perovskite Oxides
AU - Hyo-sun Jin
AU - Jiyeon Kim
AU - Sooran Kim
PY - 2026
DA - 2026/10/07
PB - arXiv
DO - 10.48550/arxiv.2610.10268
UR - https://arxiv.org/abs/2610.10268
AB - Electronic structure descriptors have been widely used to rationalize catalytic activity, but their application to CO_2-to-CH_4 conversion in perovskite oxides remains relatively limited. Here, we investigate six electronic structure descriptors related to band centers and bandwidths. We find that the unoccupied transition-metal (TM) 3d-band center, charge-transfer energy, and the ratio of the unoccupied TM 3d to occupied O 2p bandwidths, W_3d/W_2p, exhibit negative correlations with CH_4 activity. These qualitative trends are further quantified using a parametric brute-force searching (BFS) approach to obtain explicit fitting equations. Notably, the selected equations depend only on W_3d/W_2p, providing an electronic structure perspective on the enhanced activity in double perovskites. We apply the selected equation to screen 24 La-based double perovskites. This screening suggests that La_2CoGaO_6, La_2CoAlO_6, and Ti-containing compositions are promising candidates. The present approach can help identify descriptor-activity relationships and guide materials screening in perovskite oxides.
ER -