Hydrogen production via formic acid decomposition using MXenes

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Project Details

Start date
2025-02-20
End date
2026-08-19
%
Acronym
HydroForMX
Reference
2023.12765.PEX
Funding
Fundação para a Ciência e a Tecnologia
Budget
49.979 €
Our budget
49.979 €

Team

Description

To combat global warming and consequent climate changes, there is an urgent need for nearly carbon-neutral forms of energy production and storage. The hydrogen (H2) economy is very promising and is expected to dominate energy systems soon. Formic acid (HCOOH) is a renewable, non flammable and non toxic H2 carrier with high volumetric capacity (53 g H2/L). MXenes are two-dimensional (2D) materials made up of n+1 (n = 1, 2, 3 or 4) layers of atoms of an early transition metal element (M) intercalated by n layers of carbon or nitrogen (X). Upon synthesis, MXenes become terminated by a layer (T) whose composition, usually O, OH or F groups, depends on the synthesis method. MXenes have high electrical conductivity, hydrophilicity, and very large specific surface area, and find application in areas such as eco-friendly energy, water purification or catalysis. In this project, we will employ first-principles density functional theory (DFT) to investigate the mechanism of HCOOH decomposition on Ru and RuO2 particles deposited on Ti3C2Tx (Ru@Ti3C2Tx) catalyst models. We will also analyse the stability of Ru particles with several sizes (1 to 5 Ru atoms), shapes (2D or 3D), oxidized (RuO2) or not, on Ti3C2Tx, and finally the formation and desorption of CO2 and H2 on the Ru@Ti3C2Tx catalysts. This project will pave the way for future similar studies that consider the deposition of metals other than Ru on MXenes to catalyse the decomposition of HCOOH, aiming at finding even more efficient and cheaper catalysts.

Coordinator

José Daniel Lago da Silva Neves Gouveia

Coordination

Universidade de Aveiro (UA)

Groups

G6 - Virtual Materials and Artificial Intelligence;

Sponsors

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