Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction
Abstract Water electrolysis is a sustainable and clean method to produce hydrogen fuel via hydrogen evolution reaction (HER). Using stable, effective and low-cost electrocatalysts for HER to substitute expensive noble metals is highly desired. In this paper, by using first-principles calculation, we...
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| Format: | Article |
| Language: | English |
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SpringerOpen
2021-08-01
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| Series: | Nanoscale Research Letters |
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| Online Access: | https://doi.org/10.1186/s11671-021-03590-3 |
| _version_ | 1827841562201030656 |
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| author | Jinbo Hao Feng Wei Xinhui Zhang Long Li Chunling Zhang Dan Liang Xiaoguang Ma Pengfei Lu |
| author_facet | Jinbo Hao Feng Wei Xinhui Zhang Long Li Chunling Zhang Dan Liang Xiaoguang Ma Pengfei Lu |
| author_sort | Jinbo Hao |
| collection | DOAJ |
| description | Abstract Water electrolysis is a sustainable and clean method to produce hydrogen fuel via hydrogen evolution reaction (HER). Using stable, effective and low-cost electrocatalysts for HER to substitute expensive noble metals is highly desired. In this paper, by using first-principles calculation, we designed a defect and N-, S-, P-doped penta-graphene (PG) as a two-dimensional (2D) electrocatalyst for HER, and its stability, electronic properties and catalytic performance were investigated. The Gibbs free energy (ΔG H), which is the best descriptor for the HER, is calculated and optimized, the calculation results show that the ΔG H can be 0 eV with C2 vacancies and P doping at C1 active sites, which should be the optimal performance for a HER catalyst. Moreover, we reveal that the larger charge transfer from PG to H, the closer ΔG H is to zero according to the calculation of the electron charge density differences and Bader charges analysis. Ulteriorly, we demonstrated that the HER performance prefers the Volmer–Heyrovsky mechanism in this study. |
| first_indexed | 2024-03-12T07:54:06Z |
| format | Article |
| id | doaj.art-9b695271983e4d9b85f0ed4955a558de |
| institution | Directory Open Access Journal |
| issn | 1556-276X |
| language | English |
| last_indexed | 2024-03-12T07:54:06Z |
| publishDate | 2021-08-01 |
| publisher | SpringerOpen |
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| series | Nanoscale Research Letters |
| spelling | doaj.art-9b695271983e4d9b85f0ed4955a558de2023-09-02T20:24:02ZengSpringerOpenNanoscale Research Letters1556-276X2021-08-011611910.1186/s11671-021-03590-3Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution ReactionJinbo Hao0Feng Wei1Xinhui Zhang2Long Li3Chunling Zhang4Dan Liang5Xiaoguang Ma6Pengfei Lu7School of Science, Xi’an University of Architecture and TechnologyState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and TelecommunicationsSchool of Science, Xi’an University of Architecture and TechnologySchool of Science, Xi’an University of Architecture and TechnologySchool of Science, Xi’an University of Architecture and TechnologyState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and TelecommunicationsSchool of Physics and Optoelectronic Engineering, Ludong UniversitySchool of Science, Xi’an University of Architecture and TechnologyAbstract Water electrolysis is a sustainable and clean method to produce hydrogen fuel via hydrogen evolution reaction (HER). Using stable, effective and low-cost electrocatalysts for HER to substitute expensive noble metals is highly desired. In this paper, by using first-principles calculation, we designed a defect and N-, S-, P-doped penta-graphene (PG) as a two-dimensional (2D) electrocatalyst for HER, and its stability, electronic properties and catalytic performance were investigated. The Gibbs free energy (ΔG H), which is the best descriptor for the HER, is calculated and optimized, the calculation results show that the ΔG H can be 0 eV with C2 vacancies and P doping at C1 active sites, which should be the optimal performance for a HER catalyst. Moreover, we reveal that the larger charge transfer from PG to H, the closer ΔG H is to zero according to the calculation of the electron charge density differences and Bader charges analysis. Ulteriorly, we demonstrated that the HER performance prefers the Volmer–Heyrovsky mechanism in this study.https://doi.org/10.1186/s11671-021-03590-3Penta-grapheneHydrogen evolution reactionElectrocatalysisFirst-principles calculation |
| spellingShingle | Jinbo Hao Feng Wei Xinhui Zhang Long Li Chunling Zhang Dan Liang Xiaoguang Ma Pengfei Lu Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction Nanoscale Research Letters Penta-graphene Hydrogen evolution reaction Electrocatalysis First-principles calculation |
| title | Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction |
| title_full | Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction |
| title_fullStr | Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction |
| title_full_unstemmed | Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction |
| title_short | Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction |
| title_sort | defect and doping engineered penta graphene for catalysis of hydrogen evolution reaction |
| topic | Penta-graphene Hydrogen evolution reaction Electrocatalysis First-principles calculation |
| url | https://doi.org/10.1186/s11671-021-03590-3 |
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