TY - JOUR
T1 - Improved properties of 3d transition metal nanoclusters deposited on defective hexagonal boron nitride quantum dots
AU - Montejo-Alvaro, F.
AU - Vásquez-López, A.
AU - López-Fermín, D. M.
AU - Rojas-Chávez, H.
AU - Medina, D. I.
AU - Franco-Luján, V. A.
AU - Cruz-Martínez, H.
N1 - Publisher Copyright:
© 2022 Elsevier Ltd
PY - 2022/12
Y1 - 2022/12
N2 - Density functional theory calculations were used to investigate the stability and reactivity of icosahedral Fe13, Co13, Ni13, and Cu13 nanoclusters deposited on pristine and defective hexagonal boron nitride quantum dots (h-BNQDs). The defective h-BNQDs were studied with a N vacancy (h-BNVQDs) and a B vacancy (h-BVNQDs). The binding energy between the Fe13, Co13, Ni13, and Cu13 nanoclusters and pristine and defective h-BNQDs indicates that the stability of the Fe13, Co13, Ni13, and Cu13 nanoclusters deposited on defective h-BNQDs is higher than those deposited on pristine h-BNQDs. Therefore, defective h-BNQDs are better support material for these nanoclusters. Typically, it is observed that the charge is transferred from metal nanoclusters to pristine and defective h-BNQDs. On the reactivity of the metal nanoclusters deposited on pristine and defective h-BNQDs, the nanoclusters/h-BNQDs composites exhibit similar HOMO–LUMO gaps than bare nanoclusters. Consequently, the formation of nanoclusters/h-BNQDs composites is a good strategy to improve the reactivity of h-BNQDs.
AB - Density functional theory calculations were used to investigate the stability and reactivity of icosahedral Fe13, Co13, Ni13, and Cu13 nanoclusters deposited on pristine and defective hexagonal boron nitride quantum dots (h-BNQDs). The defective h-BNQDs were studied with a N vacancy (h-BNVQDs) and a B vacancy (h-BVNQDs). The binding energy between the Fe13, Co13, Ni13, and Cu13 nanoclusters and pristine and defective h-BNQDs indicates that the stability of the Fe13, Co13, Ni13, and Cu13 nanoclusters deposited on defective h-BNQDs is higher than those deposited on pristine h-BNQDs. Therefore, defective h-BNQDs are better support material for these nanoclusters. Typically, it is observed that the charge is transferred from metal nanoclusters to pristine and defective h-BNQDs. On the reactivity of the metal nanoclusters deposited on pristine and defective h-BNQDs, the nanoclusters/h-BNQDs composites exhibit similar HOMO–LUMO gaps than bare nanoclusters. Consequently, the formation of nanoclusters/h-BNQDs composites is a good strategy to improve the reactivity of h-BNQDs.
KW - Binding energy
KW - Density functional theory
KW - HOMO–LUMO gap
KW - Icosahedral nanoclusters
UR - http://www.scopus.com/inward/record.url?scp=85138204673&partnerID=8YFLogxK
U2 - 10.1016/j.mtcomm.2022.104466
DO - 10.1016/j.mtcomm.2022.104466
M3 - Artículo
AN - SCOPUS:85138204673
SN - 2352-4928
VL - 33
JO - Materials Today Communications
JF - Materials Today Communications
M1 - 104466
ER -