TY - JOUR
T1 - Stability, Energetic, and Reactivity Properties of NiPd Alloy Clusters Deposited on Graphene with Defects
T2 - A Density Functional Theory Study
AU - Martínez-Vargas, Adrián
AU - Vásquez-López, Alfonso
AU - Antonio-Ruiz, Carlos D.
AU - Cruz-Martínez, Heriberto
AU - Medina, Dora I.
AU - Montejo-Alvaro, Fernando
N1 - Publisher Copyright:
© 2022 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2022/7/1
Y1 - 2022/7/1
N2 - Graphene with defects is a vital support material since it improves the catalytic activity and stability of nanoparticles. Here, a density functional theory study was conducted to investigate the stability, energy, and reactivity properties of NinPdn (n = 1–3) clusters supported on graphene with different defects (i.e., graphene with monovacancy and pyridinic N-doped graphene with one, two, and three N atoms). On the interaction between the clusters and graphene with defects, the charge was transferred from the clusters to the modified graphene, and it was observed that the binding energy between them was substantially higher than that previously reported for Pd-based clusters supported on pristine graphene. The vertical ionization potential calculated for the clusters supported on modified graphene decreased compared with that calculated for free clusters. In contrast, vertical electron affinity values for the clusters supported on graphene with defects increased compared with those calculated for free clusters. In addition, the chemical hardness calculated for the clusters supported on modified graphene was decreased compared with free clusters, suggesting that the former may exhibit higher reactivity than the latter. Therefore, it could be inferred that graphene with defects is a good support material because it enhances the stability and reactivity of the Pd-based alloy clusters supported on PNG.
AB - Graphene with defects is a vital support material since it improves the catalytic activity and stability of nanoparticles. Here, a density functional theory study was conducted to investigate the stability, energy, and reactivity properties of NinPdn (n = 1–3) clusters supported on graphene with different defects (i.e., graphene with monovacancy and pyridinic N-doped graphene with one, two, and three N atoms). On the interaction between the clusters and graphene with defects, the charge was transferred from the clusters to the modified graphene, and it was observed that the binding energy between them was substantially higher than that previously reported for Pd-based clusters supported on pristine graphene. The vertical ionization potential calculated for the clusters supported on modified graphene decreased compared with that calculated for free clusters. In contrast, vertical electron affinity values for the clusters supported on graphene with defects increased compared with those calculated for free clusters. In addition, the chemical hardness calculated for the clusters supported on modified graphene was decreased compared with free clusters, suggesting that the former may exhibit higher reactivity than the latter. Therefore, it could be inferred that graphene with defects is a good support material because it enhances the stability and reactivity of the Pd-based alloy clusters supported on PNG.
KW - bimetallic clusters
KW - binding energies
KW - graphene with vacancy
KW - pyridinic N-doped graphene
UR - http://www.scopus.com/inward/record.url?scp=85133828738&partnerID=8YFLogxK
U2 - 10.3390/ma15134710
DO - 10.3390/ma15134710
M3 - Artículo
C2 - 35806834
AN - SCOPUS:85133828738
SN - 1996-1944
VL - 15
JO - Materials
JF - Materials
IS - 13
M1 - 4710
ER -