A Co–N4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study

2018 ◽  
Vol 6 (17) ◽  
pp. 7547-7556 ◽  
Author(s):  
Zhongxu Wang ◽  
Jingxiang Zhao ◽  
Jingyang Wang ◽  
Carlos R. Cabrera ◽  
Zhongfang Chen
Keyword(s):  
Electrochemical Reduction ◽  
Computational Study ◽  
Catalytic Performance ◽  
Single Atom ◽  
Onset Potential

Co–N4-embedded graphene exhibits superior catalytic performance for NO electrochemical reduction with a lower onset potential than that of Pt-based catalyst.

Coordination tunes the activity and selectivity of the nitrogen reduction reaction on single-atom iron catalysts: a computational study

2021 ◽  
Author(s):  
Dongxu Jiao ◽  
Yuejie Liu ◽  
Qinghai Cai ◽  
Jingxiang Zhao
Keyword(s):  
Computational Study ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Iron Catalysts ◽  
Nitrogen Reduction

By introducing B coordination, the catalytic performance of Fe-N4/G can be greatly enhanced.

CO oxidation over the polyoxometalate-supported single-atom catalysts M1/POM (Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3–): a computational study on the activation of surface oxygen species

2019 ◽  
Vol 48 (18) ◽  
pp. 6228-6235 ◽  
Author(s):  
Chun-Guang Liu ◽  
Li-Long Zhang ◽  
Xue-Mei Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been carried out to explore the catalytic performance of a series of the M1/POM (M = Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3−) single-atom catalysts for CO oxidation.

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...

Engineering Single Atom Catalysts to Tune Properties for Electrochemical Reduction and Evolution Reactions

2021 ◽  
pp. 2101670
Author(s):  
Kakali Maiti ◽  
Sandip Maiti ◽  
Matthew T. Curnan ◽  
Hyung Jun Kim ◽  
Jeong Woo Han
Keyword(s):  
Electrochemical Reduction ◽  
Single Atom

scholarly journals Regulating coordination number in atomically dispersed Pt species on defect-rich graphene for n-butane dehydrogenation reaction

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Xiaowen Chen ◽  
Mi Peng ◽  
Xiangbin Cai ◽  
Yunlei Chen ◽  
Zhimin Jia ◽  
...  
Keyword(s):  
Coordination Number ◽  
Density Functional ◽  
Activation Barrier ◽  
Density Functional Theory Calculation ◽  
Catalytic Performance ◽  
Atomic Level ◽  
Metal Nanoparticle ◽  
Single Atom ◽  
Nano Structure ◽  
Theory Calculation

AbstractMetal nanoparticle (NP), cluster and isolated metal atom (or single atom, SA) exhibit different catalytic performance in heterogeneous catalysis originating from their distinct nanostructures. To maximize atom efficiency and boost activity for catalysis, the construction of structure–performance relationship provides an effective way at the atomic level. Here, we successfully fabricate fully exposed Pt3 clusters on the defective nanodiamond@graphene (ND@G) by the assistance of atomically dispersed Sn promoters, and correlated the n-butane direct dehydrogenation (DDH) activity with the average coordination number (CN) of Pt-Pt bond in Pt NP, Pt3 cluster and Pt SA for fundamentally understanding structure (especially the sub-nano structure) effects on n-butane DDH reaction at the atomic level. The as-prepared fully exposed Pt3 cluster catalyst shows higher conversion (35.4%) and remarkable alkene selectivity (99.0%) for n-butane direct DDH reaction at 450 °C, compared to typical Pt NP and Pt SA catalysts supported on ND@G. Density functional theory calculation (DFT) reveal that the fully exposed Pt3 clusters possess favorable dehydrogenation activation barrier of n-butane and reasonable desorption barrier of butene in the DDH reaction.

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

scholarly journals Synthesis and Characterization of Electrodeposited C-PANI-Pd-Ni Composite Electrocatalyst for Methanol Oxidation

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
S. S. Mahapatra ◽  
S. Shekhar ◽  
B. K. Thakur ◽  
H. Priyadarshi
Keyword(s):  
Methanol Oxidation ◽  
Electrocatalytic Activity ◽  
Electrochemical Impedance ◽  
Synergistic Effects ◽  
Catalytic Performance ◽  
Charge Transfer Resistance ◽  
Pani Film ◽  
Composite Electrodes ◽  
Transfer Resistance ◽  
Onset Potential

Electropolymerization of aniline at the graphite electrodes was achieved by potentiodynamic method. Electrodeposition of Pd (C-PANI-Pd) and Ni (C-PANI-Ni) and codeposition of Pd-Ni (C-PANI-Pd-Ni) microparticles into the polyaniline (PANI) film coated graphite (C-PANI) were carried out under galvanostatic control. The morphology and composition of the composite electrodes were obtained using scanning electron microscopy (SEM) and energy dispersive X-ray analysis (EDX) techniques. The electrochemical behavior and electrocatalytic activity of the electrode were characterized using cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and chronoamperometric (CA) methods in acidic medium. The C-PANI-Pd-Ni electrode showed an improved catalytic performance towards methanol oxidation in terms of lower onset potential, higher anodic oxidation current, greater stability, lower activation energy, and lower charge transfer resistance. The enhanced electrocatalytic activity might be due to the greater permeability of C-PANI films for methanol molecules, better dispersion of Pd-Ni microparticles into the polymer matrixes, and the synergistic effects between the dispersed metal particles and their matrixes.

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