Executive Summary : | The global energy demand has increased significantly in the last decade, making biomass a promising source of renewable energy. However, the limited availability of novel metals has led to the exploration of alternative catalysts, such as MXenes, which have excellent electronic and catalytic properties. This project aims to focus on the stability of transition metal atoms on MXene surfaces, focusing on Mo2TiC2Tx and Mo2TiCNTix surfaces. After critical evaluation from formation energy and ab initio molecular dynamic simulations, the most stable single atomic sites will be taken for further study. The project will also consider the surface facet termination effects on hydrodeoxygenation (HDO) reaction dynamics, as HDO is an important reaction that upgrades bio-oil. Different surface facets show different reactivity towards the same reactions, so it is crucial to identify the active facets. The most studied Ti3C2Tx surface will be considered, along with all major surface indices (100, 010, 001, 110, 011, 101, and 111). After critical evaluation of surface facet termination effect, the project will focus on cation alloying on the most reactive facet. The aim of this project is not only to discover more efficient MXene for biomass conversion but also to provide a feasible strategy for rational design of catalysts and help accelerate the screening and design of efficient catalysts for biomass conversion reactions. |