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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2502.10863 |
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| _version_ | 1866916959497486336 |
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| author | Ipaves, Bruno Justo, João F. de Almeida, James M. Assali, Lucy V. C. Autreto, Pedro Alves da Silva |
| author_facet | Ipaves, Bruno Justo, João F. de Almeida, James M. Assali, Lucy V. C. Autreto, Pedro Alves da Silva |
| contents | This study investigates the structural, electronic, and catalytic properties of pristine and doped C$_4$N$_2$ nanosheets as potential electrocatalysts for the hydrogen evolution reaction. The pristine C$_{36}$N$_{18}$ nanosheets exhibit limited HER activity, primarily due to high positive Gibbs free energies ($>$ 2.2 eV). To enhance catalytic performance, doping with B, Si, or P at the nitrogen site was explored. Among these systems, B-doped C$_{36}$N$_{17}$ nanosheets exhibit the most promising catalytic activity, with a Gibbs free energy close to zero ($\approx -0.2$ eV), indicating efficient hydrogen adsorption. Band structure, projected density of states, charge density, and Bader charge analyses reveal significant changes in the electronic environment due to doping. While stacking configurations (AA$'$A$''$ and ABC) have minimal effect on catalytic performance, doping -- particularly with B -- substantially alters the electronic structure, optimizing hydrogen adsorption and facilitating efficient HER. These findings suggest that B-doped C$_{36}$N$_{17}$ nanosheets could serve as efficient cocatalysts when combined with metallic materials, offering a promising approach to enhance catalytic efficiency in electrocatalytic and photocatalytic applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_10863 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Enhancing catalyst activity of two-dimensional C$_4$N$_2$ through doping for the hydrogen evolution reaction Ipaves, Bruno Justo, João F. de Almeida, James M. Assali, Lucy V. C. Autreto, Pedro Alves da Silva Materials Science Computational Physics This study investigates the structural, electronic, and catalytic properties of pristine and doped C$_4$N$_2$ nanosheets as potential electrocatalysts for the hydrogen evolution reaction. The pristine C$_{36}$N$_{18}$ nanosheets exhibit limited HER activity, primarily due to high positive Gibbs free energies ($>$ 2.2 eV). To enhance catalytic performance, doping with B, Si, or P at the nitrogen site was explored. Among these systems, B-doped C$_{36}$N$_{17}$ nanosheets exhibit the most promising catalytic activity, with a Gibbs free energy close to zero ($\approx -0.2$ eV), indicating efficient hydrogen adsorption. Band structure, projected density of states, charge density, and Bader charge analyses reveal significant changes in the electronic environment due to doping. While stacking configurations (AA$'$A$''$ and ABC) have minimal effect on catalytic performance, doping -- particularly with B -- substantially alters the electronic structure, optimizing hydrogen adsorption and facilitating efficient HER. These findings suggest that B-doped C$_{36}$N$_{17}$ nanosheets could serve as efficient cocatalysts when combined with metallic materials, offering a promising approach to enhance catalytic efficiency in electrocatalytic and photocatalytic applications. |
| title | Enhancing catalyst activity of two-dimensional C$_4$N$_2$ through doping for the hydrogen evolution reaction |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2502.10863 |