Executive Summary : | The current plastic-free era is becoming increasingly challenging due to the slow decomposition of nature's waste and the need for bio-degradable or degradable plastics. This presents a significant environmental pollution crisis. A proposed project aims to develop an efficient catalytic pathway for plastic to fuel conversion using molecular redistribution and molecular averaging approaches. The project will focus on quantum mechanical investigations of olefin metathesis over supported metal oxide precursors, with recent experimental advances showing that Re, Mo, and W oxides are highly effective for olefin metathesis. The project hypothesizes that olefin metathesis could be a potential candidate for plastic to fuel conversion, despite the energy-demanding methods available. The project will explore the olefin metathesis of small olefin molecules with 2-8 carbons over supported metal oxides, considering well-dispersed isolated MOx species and bulk metal oxide nanoparticles as active catalyst sites. Other transition metal oxides will also be explored. Reaction networks will be built considering all possible elementary reactions over each active site, and the Potential Energy Surface (PES) will be drawn to identify the lowest energy barrier pathway for olefin metathesis. A microkinetic reaction model will be developed for active site models to predict turnover frequencies, dominant reaction pathways, rate-controlling steps, reaction orders, and apparent activation barriers. These comprehensive computational investigations will lead to an advanced catalytic method for olefin metathesis and plastic to fuel conversion. |