CO2 Electrochemical Reduction Catalyzed by Graphene Supported Palladium Cluster: A Computational Guideline

2019 ◽  
Vol 2 (2) ◽  
pp. 1544-1552 ◽  
Author(s):  
Shiuan-Yau Wu ◽  
Hsin-Tsung Chen
Keyword(s):  
Electrochemical Reduction ◽  
Palladium Cluster ◽  
Supported Palladium ◽  
Cluster A

scholarly journals H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations

Catalysts ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1306
Author(s):  
Francesco Ferrante ◽  
Antonio Prestianni ◽  
Marco Bertini ◽  
Dario Duca
Keyword(s):  
Atomic Hydrogen ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Md Simulations ◽  
Vacant Site ◽  
Functional Theory ◽  
H2 Adsorption ◽  
Palladium Cluster ◽  
Supported Palladium ◽  
Dynamics Simulations

Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.

Theoretical study of the electrochemical reduction of CO2 on cerium dioxide supported palladium single atoms and nanoparticles

2021 ◽  
Author(s):  
Yan nv Guo ◽  
haiyan zhu ◽  
He Zhao ◽  
Qinfu Zhao ◽  
Caihua Zhou ◽  
...  
Keyword(s):  
Electrochemical Reduction ◽  
Cerium Dioxide ◽  
Theoretical Study ◽  
Catalytic Performance ◽  
Single Atom ◽  
Pd Nanoparticle ◽  
Single Atoms ◽  
Nanoparticle Clusters ◽  
Supported Palladium ◽  
Reduction Of Co2

Pd/CeO2 catalysts show superior catalytic performance owing to their optimal cycling activity and stability. In this study, single-atom Pd and eight-atoms Pd nanoparticle clusters were supported on the surface of...

In Situ X-Ray Absorption Studies of the Electrochemical Reduction of Hydroxocobalamin

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-619-C2-620 ◽  
Author(s):  
M. Giorgett ◽  
I. Ascone ◽  
M. Berrettoni ◽  
S. Zamponi ◽  
R. Marassi
Keyword(s):  
Electrochemical Reduction ◽  
X Ray ◽  
Absorption Studies ◽  
X Ray Absorption

Preparation and Application of Carbon Nanofibers-supported Palladium Nanoparticles Catalysts Based on Electrospinning

2014 ◽  
Vol 29 (8) ◽  
pp. 814 ◽  
Author(s):  
GUO Li-Ping ◽  
BAI Jie ◽  
LIANG Hai-Ou ◽  
LI Chun-Ping ◽  
SUN Wei-Yan ◽  
...  
Keyword(s):  
Carbon Nanofibers ◽  
Palladium Nanoparticles ◽  
Supported Palladium

Lateral Adsorbate Interactions Inhibit HCOO- While Promoting CO Selectivity for CO2 Electrocatalysis on Ag

2018 ◽  
Author(s):  
Divya Bohra ◽  
Isis Ledezma-Yanez ◽  
Guanna Li ◽  
Wiebren De Jong ◽  
Evgeny A. Pidko ◽  
...  
Keyword(s):  
Electrochemical Reduction ◽  
Experimental Approach ◽  
Decisive Role ◽  
Experimental Methods ◽  
Reaction Intermediates ◽  
Intermediate Species ◽  
Experimental Knowledge ◽  
Complex Interactions ◽  
Ag Catalysts

<p>The analysis presented in this manuscript helps bridge an important fundamental discrepancy between the existing theoretical and experimental knowledge regarding the performance of Ag catalysts for CO<sub>2</sub> electrochemical reduction (CO<sub>2</sub>ER). The results demonstrate how the intermediate species *OCHO is formed readily en-route the HCOO<sup>– </sup>pathway and plays a decisive role in determining selectivity of a predominantly CO producing catalyst such as Ag. Our theoretical and experimental approach develops a better understanding of the nature of competition as well as the complex interactions between the reaction intermediates leading to CO, HCOO<sup>–</sup> and H<sub>2</sub> during CO<sub>2</sub>ER.</p><p><br></p><p>Details of computational and experimental methods are present in the Supporting Information provided. </p><p><br></p><p><br></p>

Sign in / Sign up

Export Citation Format

Share Document