Rational design of nanoscale stabilized oxide catalysts for OER with OC22.
| Title: | Rational design of nanoscale stabilized oxide catalysts for OER with OC22. |
|---|---|
| Authors: | Tran R; William A. Brookshire Department of Chemical and Biomolecular Engineering and Texas Center for Superconductivity (TcSUH), University of Houston, 4226 Martin Luther King Boulevard, Houston, TX 77204, USA. rtran17@uh.edu.; Huang L; Department of Electrical and Computer Engineering, University of Houston, 4226 Martin Luther King Boulevard, Houston, TX 77204, USA. jchen84@uh.edu.; Zi Y; Department of Electrical and Computer Engineering, University of Houston, 4226 Martin Luther King Boulevard, Houston, TX 77204, USA. jchen84@uh.edu.; Wang S; William A. Brookshire Department of Chemical and Biomolecular Engineering and Texas Center for Superconductivity (TcSUH), University of Houston, 4226 Martin Luther King Boulevard, Houston, TX 77204, USA. rtran17@uh.edu.; Comer BM; Shell Information Technology International Inc., Houston, TX 77082, United Kingdom. ligang.lu@shell.com.; Wu X; Department of Information Science Technology, University of Houston, 14004 University Boulevard #318, Sugar Land, TX 77479, USA.; Raaijman SJ; Energy Transition Campus Amsterdam, Shell Global Solutions International B.V. Grasweg 31, 1031 HW Amsterdam, the Netherlands.; Sinha NK; Shell Technology Centre Bangalore, Plot#7, Bengaluru Hardware Park KIADB Industrial Park North, Mahadeva Kodigehalli, Bengaluru, Bangalore, Karnataka 562149, India.; Sadasivan S; Shell Technology Centre Bangalore, Plot#7, Bengaluru Hardware Park KIADB Industrial Park North, Mahadeva Kodigehalli, Bengaluru, Bangalore, Karnataka 562149, India.; Thundiyil S; Shell Technology Centre Bangalore, Plot#7, Bengaluru Hardware Park KIADB Industrial Park North, Mahadeva Kodigehalli, Bengaluru, Bangalore, Karnataka 562149, India.; Mamtani KB; Shell Technology Centre Bangalore, Plot#7, Bengaluru Hardware Park KIADB Industrial Park North, Mahadeva Kodigehalli, Bengaluru, Bangalore, Karnataka 562149, India.; Iyer G; Shell Technology Centre Bangalore, Plot#7, Bengaluru Hardware Park KIADB Industrial Park North, Mahadeva Kodigehalli, Bengaluru, Bangalore, Karnataka 562149, India.; Grabow LC; William A. Brookshire Department of Chemical and Biomolecular Engineering and Texas Center for Superconductivity (TcSUH), University of Houston, 4226 Martin Luther King Boulevard, Houston, TX 77204, USA. rtran17@uh.edu.; Lu L; Shell Information Technology International Inc., Houston, TX 77082, United Kingdom. ligang.lu@shell.com.; Chen J; Department of Electrical and Computer Engineering, University of Houston, 4226 Martin Luther King Boulevard, Houston, TX 77204, USA. jchen84@uh.edu. |
| Source: | Nanoscale [Nanoscale] 2024 Sep 19; Vol. 16 (36), pp. 17090-17101. Date of Electronic Publication: 2024 Sep 19. |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: RSC Pub Country of Publication: England NLM ID: 101525249 Publication Model: Electronic Cited Medium: Internet ISSN: 2040-3372 (Electronic) Linking ISSN: 20403364 NLM ISO Abbreviation: Nanoscale Subsets: MEDLINE; PubMed not MEDLINE |
| Imprint Name(s): | Original Publication: Cambridge, UK : RSC Pub. |
| Abstract: | The efficiency of H2 production via water electrolysis is limited by the sluggish oxygen evolution reaction (OER). As such, significant emphasis has been placed upon improving the rate of OER through the anode catalyst. More recently, the Open Catalyst 2022 (OC22) framework has provided a large dataset of density functional theory (DFT) calculations for OER intermediates on the surfaces of oxides. When coupled with state-of-the-art graph neural network models, total energy predictions can be achieved with a mean absolute error as low as 0.22 eV. In this work, we interpolated a database of the total energy predictions for all slabs and OER surface intermediates for 4119 oxide materials in the original OC22 dataset using pre-trained models from the OC22 framework. This database includes all terminations of all facets up to a maximum Miller index of 1. To demonstrate the full utility of this database, we constructed a flexible screening framework to identify viable candidate anode catalysts for OER under varying reaction conditions for bulk, surface, and nanoscale Pourbaix stability as well as material cost, overpotential, and metastability. From our assessment, we were able to identify 122 and 68 viable candidates for OER under the bulk and nanoscale regime, respectively. |
| Entry Date(s): | Date Created: 20240827 Latest Revision: 20240919 |
| Update Code: | 20260130 |
| DOI: | 10.1039/d4nr01390e |
| PMID: | 39189535 |
| Database: | MEDLINE |
Journal Article