Water Dissociation on Pt Nanoparticles Adsorbed on Carbon Nanotubes: a DFT Study

JOSÉ L. NUÑEZ; GUSTAVO D. BELLETTI; IONUT TRANCA; FREDERIK TIELENS; PAOLA M. QUAINO

Lausana

Conferencia; Psi-k Conference 2022; 2022

Escuela Politécnica Federal de Lausana

In this work, the deposition of Ptn nanoparticles (n = 1, 3, 7) on a (5,5) carbon nanotube (CNT) support, as well as their role as catalysts in the water dissociation reaction, were analyzed by means of density functional theory (DFT). Periodic DFT calculations were performed with the VASP code, which included long range (van der Waals) interactions considered within the DFT-D3 approach. For the water dissociation reaction, the nudged elastic band (NEB) method was used to find minimum energy paths and the corresponding activation energy barriers. The DFT methods described above allows us to obtain an atomic-scale insight of the adsorption and dissociation processes, yielding results that suggest a double benefit in the material performance as an electrocatalyst: the decrease in the energy barrier for the water dissociation, and the use of lower amounts of the precious metal on modern catalysts.