A First-Principles Investigation of Goldene for Enhanced Hydrogen Evolution Reaction
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| Format: | Preprint |
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2025
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| _version_ | 1866917173633482752 |
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| author | Amaram, Ashutosh Krishna Roy, Aaditya Ranganathan, Raghavan |
| author_facet | Amaram, Ashutosh Krishna Roy, Aaditya Ranganathan, Raghavan |
| contents | The recent synthesis of Goldene, a 2D sheet of gold exfoliated from $Ti_3AuC_2$, offers high specific surface area (~260 $m^2g^{-1}$), roughly twice that of fine nanodots (~100 $m^2g^{-1}$), and unique electronic properties due to its dense d-orbital. In this work, we investigate the adsorption of single atom catalyst (SAC) of hydrogen atom on pristine goldene (pG), monovacant goldene (vG), and sulfur-functionalized variants (thiol-pG and thiol-vG) using ab initio calculations. The adsorption energy of a single H atom and $ΔG_H$, determines the efficiency of the Volmer step of the hydrogen evolution reaction (HER) and is a key descriptor for HER activity. We explore various potential sites for H adsorption and its impact on descriptors such as Bader charges, d-band shift and the exchange current density. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2512_23270 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A First-Principles Investigation of Goldene for Enhanced Hydrogen Evolution Reaction Amaram, Ashutosh Krishna Roy, Aaditya Ranganathan, Raghavan Materials Science The recent synthesis of Goldene, a 2D sheet of gold exfoliated from $Ti_3AuC_2$, offers high specific surface area (~260 $m^2g^{-1}$), roughly twice that of fine nanodots (~100 $m^2g^{-1}$), and unique electronic properties due to its dense d-orbital. In this work, we investigate the adsorption of single atom catalyst (SAC) of hydrogen atom on pristine goldene (pG), monovacant goldene (vG), and sulfur-functionalized variants (thiol-pG and thiol-vG) using ab initio calculations. The adsorption energy of a single H atom and $ΔG_H$, determines the efficiency of the Volmer step of the hydrogen evolution reaction (HER) and is a key descriptor for HER activity. We explore various potential sites for H adsorption and its impact on descriptors such as Bader charges, d-band shift and the exchange current density. |
| title | A First-Principles Investigation of Goldene for Enhanced Hydrogen Evolution Reaction |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.23270 |