Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis
Various metal-based electrocatalysts from nanocrystals, to clusters and single-atoms, have been well-discovered towards high-efficient power devices and electrocatalytic conversion. To accelerate energy transformation materials discovery, developing high-throughput DFT calculations and machine-learn...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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KeAi Communications Co. Ltd.
2022-01-01
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| Series: | Advanced Powder Materials |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772834X21000130 |
| _version_ | 1798005389304791040 |
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| author | Hongyu Jing Peng Zhu Xiaobo Zheng Zedong Zhang Dingsheng Wang Yadong Li |
| author_facet | Hongyu Jing Peng Zhu Xiaobo Zheng Zedong Zhang Dingsheng Wang Yadong Li |
| author_sort | Hongyu Jing |
| collection | DOAJ |
| description | Various metal-based electrocatalysts from nanocrystals, to clusters and single-atoms, have been well-discovered towards high-efficient power devices and electrocatalytic conversion. To accelerate energy transformation materials discovery, developing high-throughput DFT calculations and machine-learning techniques is of great necessity. This review comprehensively outlines the latest progress of theory-guided design of advanced energy transformation materials. Especially, we focus on the study of single atoms in various power devices, such as fuel cell (oxygen reduction reaction, ORR; acid oxidation reaction; alcohol oxidation reaction), and other reactions for energy-related electrocatalytic conversion of small molecules, such as H2O2 evolution reactions (2e− ORR), water splitting (H2 evolution reaction/O2 evolution reaction, HER/OER), N2 reduction reaction (NRR), and CO2 reduction reactions (CO2RR). Firstly, the electronic structure, interaction mechanism, and reaction activation path are discussed to provide an overall blueprint in electrocatalysis and batteries mentioned above. Thereafter, the experimental synthesis strategies, structural recognition, and electrocatalytic performance for the advanced energy transformation materials are figured out. Finally, some viewpoints into the current issues and future design concept of the advanced energy transformation materials are provided. |
| first_indexed | 2024-04-11T12:38:29Z |
| format | Article |
| id | doaj.art-19380d0623d24bd79e0e5f7858891383 |
| institution | Directory Open Access Journal |
| issn | 2772-834X |
| language | English |
| last_indexed | 2024-04-11T12:38:29Z |
| publishDate | 2022-01-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | Advanced Powder Materials |
| spelling | doaj.art-19380d0623d24bd79e0e5f78588913832022-12-22T04:23:33ZengKeAi Communications Co. Ltd.Advanced Powder Materials2772-834X2022-01-0111100013Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysisHongyu Jing0Peng Zhu1Xiaobo Zheng2Zedong Zhang3Dingsheng Wang4Yadong Li5Department of Chemistry, Tsinghua University, Beijing, 100084, China; Institute of Catalysis for Energy and Environment, Shenyang Normal University, Shenyang, 110034, ChinaDepartment of Chemistry, Tsinghua University, Beijing, 100084, ChinaDepartment of Chemistry, Tsinghua University, Beijing, 100084, ChinaDepartment of Chemistry, Tsinghua University, Beijing, 100084, ChinaDepartment of Chemistry, Tsinghua University, Beijing, 100084, China; Corresponding author.Department of Chemistry, Tsinghua University, Beijing, 100084, ChinaVarious metal-based electrocatalysts from nanocrystals, to clusters and single-atoms, have been well-discovered towards high-efficient power devices and electrocatalytic conversion. To accelerate energy transformation materials discovery, developing high-throughput DFT calculations and machine-learning techniques is of great necessity. This review comprehensively outlines the latest progress of theory-guided design of advanced energy transformation materials. Especially, we focus on the study of single atoms in various power devices, such as fuel cell (oxygen reduction reaction, ORR; acid oxidation reaction; alcohol oxidation reaction), and other reactions for energy-related electrocatalytic conversion of small molecules, such as H2O2 evolution reactions (2e− ORR), water splitting (H2 evolution reaction/O2 evolution reaction, HER/OER), N2 reduction reaction (NRR), and CO2 reduction reactions (CO2RR). Firstly, the electronic structure, interaction mechanism, and reaction activation path are discussed to provide an overall blueprint in electrocatalysis and batteries mentioned above. Thereafter, the experimental synthesis strategies, structural recognition, and electrocatalytic performance for the advanced energy transformation materials are figured out. Finally, some viewpoints into the current issues and future design concept of the advanced energy transformation materials are provided.http://www.sciencedirect.com/science/article/pii/S2772834X21000130Theory-guided designReaction mechanismMetal-based catalysts synthesisPower devicesElectrocatalytic conversion |
| spellingShingle | Hongyu Jing Peng Zhu Xiaobo Zheng Zedong Zhang Dingsheng Wang Yadong Li Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis Advanced Powder Materials Theory-guided design Reaction mechanism Metal-based catalysts synthesis Power devices Electrocatalytic conversion |
| title | Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis |
| title_full | Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis |
| title_fullStr | Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis |
| title_full_unstemmed | Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis |
| title_short | Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis |
| title_sort | theory oriented screening and discovery of advanced energy transformation materials in electrocatalysis |
| topic | Theory-guided design Reaction mechanism Metal-based catalysts synthesis Power devices Electrocatalytic conversion |
| url | http://www.sciencedirect.com/science/article/pii/S2772834X21000130 |
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