Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: An auxiliary density functional theory study
H Cruz-Martínez, H Rojas-Chávez… - Theoretical Chemistry …, 2022 - Springer
A first-principles theoretical study employing auxiliary density functional theory was
performed to investigate the stability and catalytic activity of Pt4− n Ni n (n= 0–3) clusters …
performed to investigate the stability and catalytic activity of Pt4− n Ni n (n= 0–3) clusters …
First-principle investigation of structures and energy properties of (Pt 3 Cu) n, n= 10–11 nanoclusters
CD Galindo-Uribe, P Calaminici… - Theoretical Chemistry …, 2023 - Springer
A first-principle study of (Pt 3 Cu) nn= 10–11 nanoclusters was performed using the linear
combination of Gaussian-type orbitals within the auxiliary density functional theory (ADFT) …
combination of Gaussian-type orbitals within the auxiliary density functional theory (ADFT) …
One-Pot Graphene Supported Pt3Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst
In this work, recent research progresses in the formation of Pt3Cu nanoparticles onto the
surface of graphene are described, and the obtained results are contrasted with previously …
surface of graphene are described, and the obtained results are contrasted with previously …
CO2 adsorption on 3d transition metal-alloyed Pt clusters supported on pyridinic N-doped graphene
F Montejo-Alvaro, DC Navarro-Ibarra… - Inorganica Chimica …, 2024 - Elsevier
CO 2 adsorption on Pt 4 and on Pt 2 M 2 (M= Co, Ni, and Cu) clusters supported on N-doped
graphene (PNG) was analyzed using density functional theory. The Pt 2 M 2 (M= Co, Ni) …
graphene (PNG) was analyzed using density functional theory. The Pt 2 M 2 (M= Co, Ni) …
Stability, Energetic, and Reactivity Properties of NiPd Alloy Clusters Deposited on Graphene with Defects: A Density Functional Theory Study
A Martínez-Vargas, A Vásquez-López… - Materials, 2022 - mdpi.com
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 …
stability of nanoparticles. Here, a density functional theory study was conducted to …
Stability and activity of PdCu clusters embedded on pyridinic N-doped graphene: a density functional theory investigation
D Ruiz-Villalobos, L López-Sosa… - Molecular …, 2023 - Taylor & Francis
The stability and reactivity of Pd6-nCun (n= 0− 3) clusters supported on pyridinic N-doped
graphene (PNG) were investigated using the auxiliary density functional theory method …
graphene (PNG) were investigated using the auxiliary density functional theory method …
Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory
LI Hernández-Segura, FA Olvera-Rubalcava… - Journal of Molecular …, 2024 - Springer
Context Analytic exchange-correlation kernel formulations are of the outermost importance
for density functional theory (DFT) perturbation calculations. In this paper, the working …
for density functional theory (DFT) perturbation calculations. In this paper, the working …