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

JOSE LUIS NUÑÉZ; GUSTAVO BELLETTI; IONUT TRANCA; FREDERIK TIELENS; PAOLA QUAINO

Lausana

Conferencia; Psi-k Conference 2022; 2022

Escuela Politécnica Federal de Lausana

Inthis work, the deposition of Ptn nanoparticles (n = 1, 3, 7) on a(5,5) carbon nanotube (CNT) support, as well as their role ascatalysts in the water dissociation reaction, were analyzed by meansof density functional theory (DFT). Periodic DFT calculations wereperformed with the VASP code, which included long range (van derWaals) interactions considered within the DFT-D3 approach. For thewater dissociation reaction, the nudged elastic band (NEB) method wasused to find minimum energy paths and the corresponding activationenergy barriers. The DFT methods described above allows us to obtainan atomic-scale insight of the adsorption and dissociation processes,yielding results that suggest a double benefit in the materialperformance as an electrocatalyst: the decrease in the energy barrierfor the water dissociation, and the use of lower amounts of theprecious metal on modern catalysts.p { margin-bottom: 0.1in; line-height: 115%; background: transparent }a:link { color: #000080; so-language: zxx; text-decoration: underline }