Structural, energetic and catalytic properties of vacancy defects in MXene surfaces

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Project Details

Start date
2022-04-01
End date
2023-03-31
%
Acronym
2021.09799.CPCA
Funding
Fundação para a Ciência e a Tecnologia
Programme
FCT/CPCA/2021/01

Team

Description

MXenes are two-dimensional (2D) materials made up of a few (n+1) layers of atoms of an early transition metal element (M) intercalated by n layers of carbon or nitrogen (X). The metallic layers are very reactive and the MXene becomes terminated by a T layer whose composition depends on the synthesis method (usually T=O or F). MXenes display high conductivities, hydrophilicity, large surface area, and tuneable structure and composition. They find application in areas such as eco-friendly energy, water purification or catalysis. One way to improve the catalytic activity of MXenes is to implant them with atoms of less oxophilic metallic elements. For example, Pt atoms were deposited on vacancies of the Ti3C2Tx MXene, which was then experimentally and theoretically shown to display a behaviour suitable for catalysis of the formylation of amines, displaying very high conversion rates and selectivity, and a turnover number higher than Pt nanoparticles. Other similar results have driven the study of vacancy defects in MXenes, with emphasis on Ti2CO2. In this project, we will employ density functional theory (DFT) to investigate the structure and energetics of vacancy defects on MXene surfaces - based on different M (Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, or W), X (C or N) and T (O or F) elements, and atomic layer stacking (ABC or ABA) combinations - and determine their potential to catalyze the CO oxidation and H2O dissociation elementary steps of the water gas shift reaction.

Coordinator

José R. B. Gomes

Coordination

Universidade de Aveiro (UA)

Groups

G6 - Virtual Materials and Artificial Intelligence;

Sponsors

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