Silicate Dissolution Mechanism from Metakaolinite Using Density Functional Theory.

ABSTRACT: Metakaolin (MK) is a high-quality, reactive nanomaterial that holds promising potential for large-scale use in improving the sustainability of cement and concrete production. It can replace cement due to its pozzolanic reaction with calcium hydroxide and water to form cementitious compounds. Therefore, understanding the dissolution mechanism is crucial to fully comprehending its pozzolanic reactivity. In this study, we present an approach for computing the activation energies required for the dissolution of metakaolin (MK) silicate units at far-from-equilibrium conditions using the improved dimer method (IDM) and the transition-state theory (TST) within density functional theory (DFT). Four different models were prepared to calculate the activation energies required for breaking oxo-bridgi

SUBMITTER: Izadifar M 

PROVIDER: S-EPMC10096740 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature