期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 7, 页码 1809-1814出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b00484
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资金
- IDREAM (Interfacial Dynamics in Radioactive Environments and Materials), an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES)
- DOE [DE-AC05-76RL0-1830]
The individual elementary reactions involved in the dissolution of a solid into solution remain mostly speculative due to a lack of direct experimental probes. In this regard, we have applied atomistic simulations to map the free-energy landscape of the dissolution of gibbsite from a step edge as a model of metal hydroxide dissolution. The overall reaction combines kink formation and kink propagation. Two individual reactions were found to be rate-limiting for kink formation, that is, the displacement of Al from a step site to a ledge adatom site and its detachment from ledge/terrace adatom sites into the solution. As a result, a pool of mobile and labile adsorbed species, or adatoms, exists before the release of Al into solution. Because of the quasi-hexagonal symmetry of gibbsite, kink site propagation can occur in multiple directions. Overall, our results will enable the development of microscopic mechanistic models of metal oxide dissolution.
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