Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces
Heterogeneous nucleation of metal oxyhydroxides on mineral surfaces is key to environmentally relevant crystal growth and dissolution, but the cation dimerization steps remain largely unexplored. Here, the authors use ab initio molecular dynamics calculations to examine the coordination structure of...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-06-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-022-00688-2 |
| Summary: | Heterogeneous nucleation of metal oxyhydroxides on mineral surfaces is key to environmentally relevant crystal growth and dissolution, but the cation dimerization steps remain largely unexplored. Here, the authors use ab initio molecular dynamics calculations to examine the coordination structure of hydroxide-bridged Cu(II) dimers, and the free energy changes associated with Cu(II) dimerization on silica surfaces. |
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| ISSN: | 2399-3669 |