High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations
High-entropy materials, for both complexity in structure and superiority in performance, have been widely confirmed to be one possible kind of advanced electrocatalyst. Significant efforts have been dedicated to modeling the atomic-level details of high-entropy catalysts to improve the viability for...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2023-09-01
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| Series: | Materials Research Letters |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/21663831.2023.2224397 |
| _version_ | 1797771101331259392 |
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| author | Wenyi Huo Shiqi Wang F. Javier Dominguez-Gutierrez Kai Ren Łukasz Kurpaska Feng Fang Stefanos Papanikolaou Hyoung Seop Kim Jianqing Jiang |
| author_facet | Wenyi Huo Shiqi Wang F. Javier Dominguez-Gutierrez Kai Ren Łukasz Kurpaska Feng Fang Stefanos Papanikolaou Hyoung Seop Kim Jianqing Jiang |
| author_sort | Wenyi Huo |
| collection | DOAJ |
| description | High-entropy materials, for both complexity in structure and superiority in performance, have been widely confirmed to be one possible kind of advanced electrocatalyst. Significant efforts have been dedicated to modeling the atomic-level details of high-entropy catalysts to improve the viability for bottom-up design of advanced electrocatalysts. In this review, first, we survey developments in various modeling methods that are based on density functional theory. We review progress in density functional theory simulations for emulating different high-entropy electrocatalysts. Then, we review the advancements in simulations of high-entropy materials for electrocatalytic applications. Finally, we present prospects in this field.Abbreviations: HEMs: high-entropy materials; CCMs: compositionally complex materials; DFT: density functional theory; LDA: local density approximation; GGA: generalized gradient approximation; VASP: Vienna Ab initio simulation package; ECP: effective core potential; PAW: projector-augmented wave potential; VCA: virtual crystal approximation; CPA: coherent potential approximation; SQS: special quasi-random structures; SSOS: small set of ordered structures; SLAE: similar local atomic environment; HEAs: high-entropy alloys; FCC: face-centered cubic; BCC: body-centered cubic; HCP: hexagonal close-packed; ORR: oxygen reduction reaction; OER: oxide evolution reaction; HER: hydrogen evolution reaction; RDS: rate-limiting step; AEM: adsorbate evolution mechanism; LOM: lattice oxygen oxidation mechanism; HEOs: high-entropy oxides; OVs: oxygen vacancies; PDOS: projected densities of states; ADR: ammonia decomposition reaction; NRR: nitrogen reduction reaction; CO2RR: CO2 reduction reaction; TMDC: transition metal dichalcogenide; TM: transition metal; AOR: alcohol oxidation reaction; GOR: glycerol oxidation reaction; UOR: urea oxidation reaction; HEI: high-entropy intermetallic. |
| first_indexed | 2024-03-12T21:32:41Z |
| format | Article |
| id | doaj.art-8cd2dd33fa65464a8093fdfbd03accb8 |
| institution | Directory Open Access Journal |
| issn | 2166-3831 |
| language | English |
| last_indexed | 2024-03-12T21:32:41Z |
| publishDate | 2023-09-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Materials Research Letters |
| spelling | doaj.art-8cd2dd33fa65464a8093fdfbd03accb82023-07-27T16:51:52ZengTaylor & Francis GroupMaterials Research Letters2166-38312023-09-0111971373210.1080/21663831.2023.2224397High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulationsWenyi Huo0Shiqi Wang1F. Javier Dominguez-Gutierrez2Kai Ren3Łukasz Kurpaska4Feng Fang5Stefanos Papanikolaou6Hyoung Seop Kim7Jianqing Jiang8College of Mechanical and Electrical Engineering, Nanjing Forestry University, Nanjing, People’s Republic of ChinaJiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing, People’s Republic of ChinaNOMATEN Centre of Excellence, National Centre for Nuclear Research, Otwock, PolandCollege of Mechanical and Electrical Engineering, Nanjing Forestry University, Nanjing, People’s Republic of ChinaNOMATEN Centre of Excellence, National Centre for Nuclear Research, Otwock, PolandJiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing, People’s Republic of ChinaNOMATEN Centre of Excellence, National Centre for Nuclear Research, Otwock, PolandDepartment of Materials Science and Engineering, Pohang University of Science & Technology (POSTECH), Pohang, South KoreaCollege of Mechanical and Electrical Engineering, Nanjing Forestry University, Nanjing, People’s Republic of ChinaHigh-entropy materials, for both complexity in structure and superiority in performance, have been widely confirmed to be one possible kind of advanced electrocatalyst. Significant efforts have been dedicated to modeling the atomic-level details of high-entropy catalysts to improve the viability for bottom-up design of advanced electrocatalysts. In this review, first, we survey developments in various modeling methods that are based on density functional theory. We review progress in density functional theory simulations for emulating different high-entropy electrocatalysts. Then, we review the advancements in simulations of high-entropy materials for electrocatalytic applications. Finally, we present prospects in this field.Abbreviations: HEMs: high-entropy materials; CCMs: compositionally complex materials; DFT: density functional theory; LDA: local density approximation; GGA: generalized gradient approximation; VASP: Vienna Ab initio simulation package; ECP: effective core potential; PAW: projector-augmented wave potential; VCA: virtual crystal approximation; CPA: coherent potential approximation; SQS: special quasi-random structures; SSOS: small set of ordered structures; SLAE: similar local atomic environment; HEAs: high-entropy alloys; FCC: face-centered cubic; BCC: body-centered cubic; HCP: hexagonal close-packed; ORR: oxygen reduction reaction; OER: oxide evolution reaction; HER: hydrogen evolution reaction; RDS: rate-limiting step; AEM: adsorbate evolution mechanism; LOM: lattice oxygen oxidation mechanism; HEOs: high-entropy oxides; OVs: oxygen vacancies; PDOS: projected densities of states; ADR: ammonia decomposition reaction; NRR: nitrogen reduction reaction; CO2RR: CO2 reduction reaction; TMDC: transition metal dichalcogenide; TM: transition metal; AOR: alcohol oxidation reaction; GOR: glycerol oxidation reaction; UOR: urea oxidation reaction; HEI: high-entropy intermetallic.https://www.tandfonline.com/doi/10.1080/21663831.2023.2224397High-entropy materialsfirst principlesmodelingdensity functional theoryelectrocatalysis |
| spellingShingle | Wenyi Huo Shiqi Wang F. Javier Dominguez-Gutierrez Kai Ren Łukasz Kurpaska Feng Fang Stefanos Papanikolaou Hyoung Seop Kim Jianqing Jiang High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations Materials Research Letters High-entropy materials first principles modeling density functional theory electrocatalysis |
| title | High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations |
| title_full | High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations |
| title_fullStr | High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations |
| title_full_unstemmed | High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations |
| title_short | High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations |
| title_sort | high entropy materials for electrocatalytic applications a review of first principles modeling and simulations |
| topic | High-entropy materials first principles modeling density functional theory electrocatalysis |
| url | https://www.tandfonline.com/doi/10.1080/21663831.2023.2224397 |
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