Unknown

Dataset Information

0

Stability of hypothetical AgIICl2 polymorphs under high pressure, revisited: a computational study.


ABSTRACT: A comparative computational study of stability of candidate structures for an as-yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards charge transfer and decomposition into silver(I) chloride and chlorine within the DFT and hybrid-DFT approaches in the entire studied pressure range. Within SCAN approach, several of the "true" AgIICl2 polymorphs (i.e. containing Ag(II) species) exhibit a region of stability below ca. 20 GPa. However, their stability with respect to aforementioned decomposition decreases with pressure by account of all three DFT methods, which suggests a limited possibility of high-pressure synthesis of AgCl2. Some common patterns in pressure-induced structural transitions observed in the studied systems also emerge, which further testify to an instability of hypothetical AgCl2 towards charge transfer and phase separation.

SUBMITTER: Grzelak A 

PROVIDER: S-EPMC8782826 | biostudies-literature |

REPOSITORIES: biostudies-literature

Similar Datasets

| S-EPMC7496867 | biostudies-literature
| S-EPMC9320850 | biostudies-literature
| S-EPMC8979251 | biostudies-literature
| S-EPMC7589245 | biostudies-literature
| S-EPMC7874256 | biostudies-literature
| S-EPMC10916632 | biostudies-literature
| S-EPMC7879535 | biostudies-literature
| S-EPMC7656514 | biostudies-literature
| S-EPMC10718177 | biostudies-literature
| S-EPMC5290562 | biostudies-literature