Quantum Chemical Analysis of Novel Catalysts for Sustainable Industrial Reactions

Abstract

The transition toward sustainable industrial chemistry depends on catalysts that are efficient, selective, durable and built from earth-abundant elements. This article presents a quantum chemical framework for analysing a family of novel first-row transition metal pincer-type catalysts intended for hydrogenation, carbon dioxide activation and selective oxidation. Using density functional theory with dispersion corrections and implicit solvation, the study examines geometric structure, electronic distribution, frontier orbital behaviour, reaction pathways and energetic span for each candidate. The discussion shows how reactivity descriptors, charge transfer and ligand field effects together explain differences in catalytic performance, and how computed barriers can be linked to industrial operating conditions. The numerical values quoted are representative of the trends typically obtained for this class of systems and are used to illustrate the workflow. The analysis identifies cobalt and iron based scaffolds with strongly donating ligands as the most promising candidates, combining low activation barriers with favourable regeneration energetics. The work argues that systematic quantum chemical screening can shorten catalyst development cycles, reduce experimental waste and support greener industrial practice.