Methane Activation on Single-Atom Ir-doped Metal Nanoparticles from First-principles

2021 ◽  
Author(s):  
Yugang Ren ◽  
Xiaojing Liu ◽  
Zhaojun Zhang ◽  
Xiangjian Shen
Keyword(s):  
Electronic Structure ◽  
Heterogeneous Catalysis ◽  
Metal Nanoparticles ◽  
First Principles ◽  
Methane Activation ◽  
Single Atom ◽  
Surface Electronic Structure

The breaking of the C-H bond of CH4 is of great importance and one of the most efficient strategies in heterogeneous catalysis is to alter surface electronic structure by doping...

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...

Electrophilicity in heterogeneous catalysis: Role of surface and sub-surface modification

2021 ◽  
Author(s):  
Anand S Burange ◽  
Awais Ahmad ◽  
Rafael Luque
Keyword(s):  
Surface Modification ◽  
Heterogeneous Catalysis ◽  
Metal Nanoparticles ◽  
Organometallic Chemistry ◽  
Single Atom ◽  
Surface Organometallic Chemistry

Efforts to bridge the gap between homogeneous and heterogeneous catalysis include the use of surface organometallic chemistry, single atom catalysis and monodispersed metal nanoparticles, among others. In case of metal...

The electronic structure and geometric structure of nanoclusters as catalytic active sites

2013 ◽  
Vol 2 (5) ◽  
pp. 515-528 ◽  
Author(s):  
Hao Li ◽  
Linsen Li ◽  
Yadong Li
Keyword(s):  
Electronic Structure ◽  
Heterogeneous Catalysis ◽  
Metal Nanoparticles ◽  
Research Methods ◽  
Geometric Structure ◽  
Active Sites ◽  
Catalytic Effect ◽  
The Past ◽  
Catalytic Active Sites ◽  
Made In

AbstractIn the past few decades, metal nanoparticles applied in heterogeneous catalysis have attracted extensive attention. The term nanocatalysis is broadly referred to as the unique catalytic effect of this series of materials. Although considerable progress has been made in nanocatalysis, it still remains a great challenge to fully understand the nature of active sites in the nanoscale. Many concepts and models have been put forwarded to describe the properties and performances of nano- and subnanoparticles in catalysis. In this review, we propose our perspective on the active sites of heterogeneous catalysis from the aspects of electronic structure and geometric structure of nanoclusters and consider briefly how these clusters function in catalysis. The challenge in nanocatalysis research methods is also discussed.

First-principles studies on surface electronic structure and stability of LiFePO4

2009 ◽  
Vol 476 (1-2) ◽  
pp. 462-465 ◽  
Author(s):  
Xiaofang Ouyang ◽  
Molin Lei ◽  
Siqi Shi ◽  
Cuilan Luo ◽  
Desheng Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Structure And Stability ◽  
Surface Electronic Structure

Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: a first-principles investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10452-10459 ◽  
Author(s):  
Xin Liu ◽  
Ting Duan ◽  
Changgong Meng ◽  
Yu Han
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Co Oxidation ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Single Atom ◽  
Vacancy Defects

Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations.

scholarly journals Reaction mechanisms at the homogeneous–heterogeneous frontier: insights from first-principles studies on ligand-decorated metal nanoparticles

2019 ◽  
Vol 9 (19) ◽  
pp. 5173-5185 ◽  
Author(s):  
Manuel A. Ortuño ◽  
Núria López
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Nanoparticles ◽  
First Principles ◽  
Reaction Mechanisms

The frontiers between homogeneous and heterogeneous catalysis are progressively disappearing.

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