CO 2 activation and dissociation on In 2 O 3 (110) supported Pd n Pt (4− n)(n= 0–4) catalysts: a density functional theory study
… explored the CO 2 decomposition on the isolated and TiO 2 -… , the CO 2 and H 2 adsorption
energies on Pd 4 /In 2 O 3 in … To prove this, the Bader charges of CO 2 are plotted in Table 2…
energies on Pd 4 /In 2 O 3 in … To prove this, the Bader charges of CO 2 are plotted in Table 2…
DFT Study of adsorption and diffusion of CO2 on bimetallic surfaces
H Khodabandeh, A Nakhaei Pour… - Molecular …, 2024 - Taylor & Francis
… The computed Bader atomic charges of CO 2 molecules on … (W, Pt) could strengthen the
adsorption of CO 2 . Tungsten … Bader charge of considered surfaces are reported in Table 2 …
adsorption of CO 2 . Tungsten … Bader charge of considered surfaces are reported in Table 2 …
Unraveling the Enhanced N2 Activity on CuNi Alloy Catalysts for Ammonia Production: Experiments, DFT, and Statistical Analysis
P Agharezaei, NG Tomohiro, H Kobayashi… - The Journal of …, 2024 - ACS Publications
… and emits 300 million tons of CO 2 worldwide per year. Today… , we examined the adsorption
of the N 2 molecule on 96 … charge states of the elements were investigated using Bader’…
of the N 2 molecule on 96 … charge states of the elements were investigated using Bader’…
Computational Screening of Asymmetric Dual Sites by Bader Charge Variation Facilitates C–C Coupling for CO2 Photoreduction to C2H4
Q Zhu, Z Shao, X Wang, S Wang, X Hou… - ACS Sustainable …, 2024 - ACS Publications
… , indicating a higher electron density of Pt in FePt/TiO 2 , which is … The PL signal decay of
FePt/TiO 2 is prolonged, indicating … In addition, adsorption of CO 2 and H 2 O on the FePt/TiO 2 …
FePt/TiO 2 is prolonged, indicating … In addition, adsorption of CO 2 and H 2 O on the FePt/TiO 2 …
Comparative theoretical study of CO2 activation on clean and potassium-preadsorbed low index surfaces of transition metals
YP Ma, GC Wang - Journal of Molecular Modeling, 2023 - Springer
… structures, and energy decomposition, we discern the physical … the adsorption mechanism,
Bader charge is used to analyze … in H 2 O binding with transition metals and CO 2 adsorption …
Bader charge is used to analyze … in H 2 O binding with transition metals and CO 2 adsorption …
Mechanism and kinetics of catalytic oxidation of CO to CO2 over Ptn+ and MPtn-1+,(M= Sn, Rh &Ru; n= 3, 4) clusters
… , adsorption of individual O 2 molecule and co-adsorption of CO and O 2 molecule is considered
on Pt n … Further, from Bader charge analysis, it was found that there is about 0.36-0.65e …
on Pt n … Further, from Bader charge analysis, it was found that there is about 0.36-0.65e …
Elucidating the Influence of Electric Fields toward CO2 Activation on YSZ (111)
… Our Bader charge analysis shown in Table 2 corroborates this calculation, as the partial …
To examine the effects of the external electric field toward CO 2 adsorption, we used a 35-atom (…
To examine the effects of the external electric field toward CO 2 adsorption, we used a 35-atom (…
On the enhanced performance of Pt-based high-entropy alloys catalyst during water–gas shift reaction: A density functional theory study
T Saelee, S Boonchuay, A Sriwattana, M Rittiruam… - Applied Surface …, 2023 - Elsevier
… Bader charge is observed on the adsorbed molecule of H 2 O (… can imply the interaction of
CO 2 and H 2 on Pt(1 1 1) and … Pt species of Pt(1 1 1) surface after CO 2 and H 2 adsorption …
CO 2 and H 2 on Pt(1 1 1) and … Pt species of Pt(1 1 1) surface after CO 2 and H 2 adsorption …
The effect of ferromagnetism on the CO activation over FCC crystal phase transition metal catalysts: Insights from DFT calculations
G Jia, L Ling, R Zhang, B Wang - Molecular Catalysis, 2022 - Elsevier
… Bader charge have been calculated when small molecules (CO, CHO, and COH) adsorbed
… a better catalytic activity for the adsorption and dissociation of O 2 than that on Au(111). It is …
… a better catalytic activity for the adsorption and dissociation of O 2 than that on Au(111). It is …
Methane Nonoxidative Direct Conversion to C2 Hydrogenations over CeO2-Supported Pt Catalysts: A Density Functional Theory Study
JH Wen, GC Wang - The Journal of Physical Chemistry C, 2020 - ACS Publications
… The effective value of the Bader charge for each Pt atom is shown … adsorption energy of the
Pt atom in the Pt 1 /Ce 1–x Pt x O 2 (… bond, and CH 3 * was decomposed into the adsorbed Pt …
Pt atom in the Pt 1 /Ce 1–x Pt x O 2 (… bond, and CH 3 * was decomposed into the adsorbed Pt …