Unravelling the 2e<sup>−</sup> ORR Activity Induced by Distance Effect on Main-Group Metal InN<sub>4</sub> Surface Based on First Principles
The p-electron-dominated main-group metals (Sb, Se, In, etc.) have recently been reported to possess excellent oxygen reduction reaction (ORR) activity by means of heteroatom doping into graphene. However, on these main group metal surfaces, other approaches especially the distance effect to modulat...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/22/7720 |
| _version_ | 1827644112670556160 |
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| author | Peng Li Jiawen Xu Yaqiong Su |
| author_facet | Peng Li Jiawen Xu Yaqiong Su |
| author_sort | Peng Li |
| collection | DOAJ |
| description | The p-electron-dominated main-group metals (Sb, Se, In, etc.) have recently been reported to possess excellent oxygen reduction reaction (ORR) activity by means of heteroatom doping into graphene. However, on these main group metal surfaces, other approaches especially the distance effect to modulate catalytic activity are rarely involved. In this work, the origin of excellent 2e<sup>−</sup> ORR catalytic activity of graphene-supported InN<sub>4</sub> moiety by tuning the distance between metallic In atoms is thoroughly investigated by employing the first-principles calculations. Our DFT calculations show that the 2e<sup>−</sup> ORR catalytic activity strongly depends on the crystal orbital Hamilton population (COHP) between In and O atoms. This work is useful for the rational design of main group metal single atom electrocatalysts. |
| first_indexed | 2024-03-09T18:08:24Z |
| format | Article |
| id | doaj.art-e6e33e487d25445c9aea37c295e5eb8b |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T18:08:24Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-e6e33e487d25445c9aea37c295e5eb8b2023-11-24T09:19:58ZengMDPI AGMolecules1420-30492022-11-012722772010.3390/molecules27227720Unravelling the 2e<sup>−</sup> ORR Activity Induced by Distance Effect on Main-Group Metal InN<sub>4</sub> Surface Based on First PrinciplesPeng Li0Jiawen Xu1Yaqiong Su2School of Chemistry, Xi’an Key Laboratory of Sustainable Energy Materials Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Engineering Research Center of Energy Storage Materials and Devices of Ministry of Education, Xi’an Jiaotong University, Xi’an 710049, ChinaGeneral Research Institute of Engineering of Gotion High-Tech, Baohe District, Hefei 230041, ChinaSchool of Chemistry, Xi’an Key Laboratory of Sustainable Energy Materials Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Engineering Research Center of Energy Storage Materials and Devices of Ministry of Education, Xi’an Jiaotong University, Xi’an 710049, ChinaThe p-electron-dominated main-group metals (Sb, Se, In, etc.) have recently been reported to possess excellent oxygen reduction reaction (ORR) activity by means of heteroatom doping into graphene. However, on these main group metal surfaces, other approaches especially the distance effect to modulate catalytic activity are rarely involved. In this work, the origin of excellent 2e<sup>−</sup> ORR catalytic activity of graphene-supported InN<sub>4</sub> moiety by tuning the distance between metallic In atoms is thoroughly investigated by employing the first-principles calculations. Our DFT calculations show that the 2e<sup>−</sup> ORR catalytic activity strongly depends on the crystal orbital Hamilton population (COHP) between In and O atoms. This work is useful for the rational design of main group metal single atom electrocatalysts.https://www.mdpi.com/1420-3049/27/22/7720distance effect2e<sup>−</sup> ORRmain group metalmetal-N doped graphene |
| spellingShingle | Peng Li Jiawen Xu Yaqiong Su Unravelling the 2e<sup>−</sup> ORR Activity Induced by Distance Effect on Main-Group Metal InN<sub>4</sub> Surface Based on First Principles Molecules distance effect 2e<sup>−</sup> ORR main group metal metal-N doped graphene |
| title | Unravelling the 2e<sup>−</sup> ORR Activity Induced by Distance Effect on Main-Group Metal InN<sub>4</sub> Surface Based on First Principles |
| title_full | Unravelling the 2e<sup>−</sup> ORR Activity Induced by Distance Effect on Main-Group Metal InN<sub>4</sub> Surface Based on First Principles |
| title_fullStr | Unravelling the 2e<sup>−</sup> ORR Activity Induced by Distance Effect on Main-Group Metal InN<sub>4</sub> Surface Based on First Principles |
| title_full_unstemmed | Unravelling the 2e<sup>−</sup> ORR Activity Induced by Distance Effect on Main-Group Metal InN<sub>4</sub> Surface Based on First Principles |
| title_short | Unravelling the 2e<sup>−</sup> ORR Activity Induced by Distance Effect on Main-Group Metal InN<sub>4</sub> Surface Based on First Principles |
| title_sort | unravelling the 2e sup sup orr activity induced by distance effect on main group metal inn sub 4 sub surface based on first principles |
| topic | distance effect 2e<sup>−</sup> ORR main group metal metal-N doped graphene |
| url | https://www.mdpi.com/1420-3049/27/22/7720 |
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