Protolysis Reaction on Pyrophyllite Surface Molecular Models: A DFT Study.

ABSTRACT: Understanding the mechanisms of mineral dissolution at the atomic scale is crucial for interpreting geochemical processes in soils and sediments, particularly those involving clay minerals. This study addresses the dissolution of pyrophyllite, a model dioctahedral phyllosilicate, under acidic conditions by employing Density Functional Theory (DFT) to simulate protolysis reactions at four distinct edge surfaces ({100}, {010}, {110}, and {130}). Molecular cluster models were constructed for each edge, and the interactions of protons and hydronium ions with various oxygen sites were systematically analyzed. The results demonstrate that bridge oxygens, especially those coordinated to one silicon and two aluminum atoms, are the most reactive sites, undergoing significant bond breaking and struc

SUBMITTER: Bentabol M 

PROVIDER: S-EPMC12692931 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature