Computational simulation of metal-organic frameworks for biomass valorization

Abstract

This dissertation aims to employ computational techniques to investigate and advance the structural and catalytic properties of MOFs, particularly for biomass conversion. By integrating density functional theory (DFT), semiempirical quantum mechanical (SQM) methods, and structural featurization, the study provides insight into reaction mechanisms, catalytic performance, and selectivity control to support the rational design of MOF catalysts. A key aspect of this work is the interplay between finite-cluster models and periodic models, allowing a comprehensive evaluation of catalytic behavior at different scales.