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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02631c ◽

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...

Download Full-text

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03835d ◽

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...

Download Full-text

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

Journal of Materials Chemistry A ◽

10.1039/d1ta01948a ◽

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...

Download Full-text

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

Nature Communications ◽

10.1038/s41467-021-22948-w ◽

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.

Download Full-text

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

Journal of Materials Chemistry A ◽

10.1039/d1ta03177e ◽

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...

Download Full-text