Computational Approaches for Designing Heterostructured Electrocatalysts
Electrocatalysts for oxidation and reduction reactions are crucial for sustainable energy production and carbon reduction. While precious metal catalysts exhibit superior activity, reducing reliance on them is necessary for large‐scale applications. To address this, transition metal‐based catalysts...
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2025-05-01
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| Series: | Small Science |
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| Online Access: | https://doi.org/10.1002/smsc.202400544 |
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| author | Miyeon Kim Kyu In Shim Jeong Woo Han |
| author_facet | Miyeon Kim Kyu In Shim Jeong Woo Han |
| author_sort | Miyeon Kim |
| collection | DOAJ |
| description | Electrocatalysts for oxidation and reduction reactions are crucial for sustainable energy production and carbon reduction. While precious metal catalysts exhibit superior activity, reducing reliance on them is necessary for large‐scale applications. To address this, transition metal‐based catalysts are studied with strategies to enhance catalytic performance. One promising strategy is heterostructures, which integrate multiple materials to harness synergistic effects. Developing efficient heterostructured electrocatalysts requires understanding their intricate characteristics, which poses challenges. While in situ and operando spectroscopy provides insights, computational materials science is essential for capturing reaction mechanisms, analyzing the origins at the atomic scale, and efficiently exploring innovative heterostructures. Despite growing recognition of computational materials science, standardized criteria for these systems remain lacking. This review consolidates case studies to propose approaches for modeling and analyzing heterostructures. It categorizes heterostructure types into vertical, semivertical, and lateral, defines their characteristics, and propose insights into minimizing or exploiting strain effects from lattice mismatches. Furthermore, it summarizes computational analyses of heterostructure stability and activity across reactions, including oxygen evolution, hydrogen evolution, oxygen reduction, carbon dioxide reduction, nitrogen reduction, and urea oxidation. This review provides an overview to refine heterostructure designs and establish a framework for systematic modeling and analysis to develop efficient electrocatalysts. |
| format | Article |
| id | doaj-art-9df2904ce26a4377bd17b61155db75fa |
| institution | Kabale University |
| issn | 2688-4046 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Small Science |
| spelling | doaj-art-9df2904ce26a4377bd17b61155db75fa2025-08-20T03:52:29ZengWiley-VCHSmall Science2688-40462025-05-0155n/an/a10.1002/smsc.202400544Computational Approaches for Designing Heterostructured ElectrocatalystsMiyeon Kim0Kyu In Shim1Jeong Woo Han2Department of Materials Science and Engineering Research Institute of Advanced Materials Seoul National University Seoul 08826 Republic of KoreaDepartment of Materials Science and Engineering Research Institute of Advanced Materials Seoul National University Seoul 08826 Republic of KoreaDepartment of Materials Science and Engineering Research Institute of Advanced Materials Seoul National University Seoul 08826 Republic of KoreaElectrocatalysts for oxidation and reduction reactions are crucial for sustainable energy production and carbon reduction. While precious metal catalysts exhibit superior activity, reducing reliance on them is necessary for large‐scale applications. To address this, transition metal‐based catalysts are studied with strategies to enhance catalytic performance. One promising strategy is heterostructures, which integrate multiple materials to harness synergistic effects. Developing efficient heterostructured electrocatalysts requires understanding their intricate characteristics, which poses challenges. While in situ and operando spectroscopy provides insights, computational materials science is essential for capturing reaction mechanisms, analyzing the origins at the atomic scale, and efficiently exploring innovative heterostructures. Despite growing recognition of computational materials science, standardized criteria for these systems remain lacking. This review consolidates case studies to propose approaches for modeling and analyzing heterostructures. It categorizes heterostructure types into vertical, semivertical, and lateral, defines their characteristics, and propose insights into minimizing or exploiting strain effects from lattice mismatches. Furthermore, it summarizes computational analyses of heterostructure stability and activity across reactions, including oxygen evolution, hydrogen evolution, oxygen reduction, carbon dioxide reduction, nitrogen reduction, and urea oxidation. This review provides an overview to refine heterostructure designs and establish a framework for systematic modeling and analysis to develop efficient electrocatalysts.https://doi.org/10.1002/smsc.202400544activitiescomputational materials sciencesdensity functional theorieselectrocatalystsheterostructuresmodeling |
| spellingShingle | Miyeon Kim Kyu In Shim Jeong Woo Han Computational Approaches for Designing Heterostructured Electrocatalysts Small Science activities computational materials sciences density functional theories electrocatalysts heterostructures modeling |
| title | Computational Approaches for Designing Heterostructured Electrocatalysts |
| title_full | Computational Approaches for Designing Heterostructured Electrocatalysts |
| title_fullStr | Computational Approaches for Designing Heterostructured Electrocatalysts |
| title_full_unstemmed | Computational Approaches for Designing Heterostructured Electrocatalysts |
| title_short | Computational Approaches for Designing Heterostructured Electrocatalysts |
| title_sort | computational approaches for designing heterostructured electrocatalysts |
| topic | activities computational materials sciences density functional theories electrocatalysts heterostructures modeling |
| url | https://doi.org/10.1002/smsc.202400544 |
| work_keys_str_mv | AT miyeonkim computationalapproachesfordesigningheterostructuredelectrocatalysts AT kyuinshim computationalapproachesfordesigningheterostructuredelectrocatalysts AT jeongwoohan computationalapproachesfordesigningheterostructuredelectrocatalysts |