Tailoring catalytic performance of single platinum anchored on graphene by vacancy engineering for propane dehydrogenation: a theoretical study

2021 ◽  
Author(s):  
Ziwei Zhai ◽  
Bofeng Zhang ◽  
Li Wang ◽  
XiangWen Zhang ◽  
Guozhu Liu
Keyword(s):  
Theoretical Study ◽  
Catalytic Performance ◽  
Propane Dehydrogenation ◽  
Single Atom ◽  
Maximum Utilization

Propane dehydrogenation (PDH) is an effective approach to produce propylene. Downsizing the Pt species to single atom catalysts (SACs) has become a hotspot, owing to the maximum utilization and excellent...

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...

Single atom catalysts supported on N-doped graphene toward fast kinetic Li−S batteries: a theoretical study

2021 ◽  
Author(s):  
Xu Han ◽  
Zeyun Zhang ◽  
Xuefei Xu
Keyword(s):  
Theoretical Study ◽  
Single Atom ◽  
Discharge Process ◽  
Fast Kinetics ◽  
Shuttle Effect ◽  
Sufficient Stability ◽  
Doped Graphene ◽  
Fast Kinetic ◽  
Kinetics Of ◽  
Charge Discharge

To suppress the shuttle effect of lithium polysulfides and promote fast kinetics of charge−discharge process in Li−S batteries, it is essential to search promising catalysts with sufficient stability and high...

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...

Theoretical Study of the Catalytic Performance of Activated Layered Double Hydroxides in the Cyanoethylation of Alcohols

2019 ◽  
Vol 123 (14) ◽  
pp. 8777-8784 ◽  
Author(s):  
Cristina Cuautli ◽  
Jaime S. Valente ◽  
J. C. Conesa ◽  
M. Verónica Ganduglia-Pirovano ◽  
Joel Ireta
Keyword(s):  
Layered Double Hydroxides ◽  
Theoretical Study ◽  
Catalytic Performance ◽  
Double Hydroxides

A systematic theoretical study on FeOx-supported single-atom catalysts: M1/FeOx for CO oxidation

Nano Research ◽  
2018 ◽  
Vol 11 (3) ◽  
pp. 1599-1611 ◽  
Author(s):  
Jinxia Liang ◽  
Qi Yu ◽  
Xiaofeng Yang ◽  
Tao Zhang ◽  
Jun Li
Keyword(s):  
Co Oxidation ◽  
Theoretical Study ◽  
Single Atom

Single-atom iron catalyst with single-vacancy graphene-based substrate as a novel catalyst for NO oxidation: a theoretical study

2018 ◽  
Vol 8 (16) ◽  
pp. 4159-4168 ◽  
Author(s):  
Weijie Yang ◽  
Zhengyang Gao ◽  
Xiaoshuo Liu ◽  
Xiang Li ◽  
Xunlei Ding ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Power Plants ◽  
Theoretical Study ◽  
Iron Catalyst ◽  
No Oxidation ◽  
Single Atom ◽  
Single Vacancy ◽  
Novel Catalyst

Nitric oxide (NO) emitted from coal-fired power plants has raised global concerns.

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