TY - JOUR
T1 - Hydrogen evolution reaction on Ag12M icosahedrons: A DFT study
AU - Rodríguez-Kessler, P.L.
AU - Rodríguez-Carrera, Salomón
AU - Muñoz-Castro, Alvaro
PY - 2024/9/14
Y1 - 2024/9/14
N2 - The hydrogen evolution reaction (HER) in Ag12M clusters with first-row 3d metal (M) dopants is evaluated by means of density functional theory (DFT). The results show that the M dopants favor the highest coordination positions, except for M = Zn, favoring the surface position. The findings indicate that Ag12Ti and Ag12Cu clusters are suitable catalysts for HER applications, according to the adsorption energy and Gibbs free energy parameters. The interactions of the clusters with H can be explained by density of states analyses. The obtained results suggest that atomically precise doped Ag clusters are suitable targets as relevant candidates for HER applications.
AB - The hydrogen evolution reaction (HER) in Ag12M clusters with first-row 3d metal (M) dopants is evaluated by means of density functional theory (DFT). The results show that the M dopants favor the highest coordination positions, except for M = Zn, favoring the surface position. The findings indicate that Ag12Ti and Ag12Cu clusters are suitable catalysts for HER applications, according to the adsorption energy and Gibbs free energy parameters. The interactions of the clusters with H can be explained by density of states analyses. The obtained results suggest that atomically precise doped Ag clusters are suitable targets as relevant candidates for HER applications.
KW - Density functional theory
KW - Ag
KW - Clusters
U2 - 10.1016/j.cplett.2024.141588
DO - 10.1016/j.cplett.2024.141588
M3 - Article
SN - 0009-2614
VL - 856
SP - 141588
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -