A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core–Shell Pd Clusters

2018 ◽  
Vol 122 (2) ◽  
pp. 1169-1179 ◽  
Author(s):  
Xue Feng ◽  
Lixia Ling ◽  
Yueting Cao ◽  
Riguang Zhang ◽  
Maohong Fan ◽  
...  
Keyword(s):  
Oxidative Coupling ◽  
Dft Study ◽  
Core Shell ◽  
Dimethyl Oxalate ◽  
Pd Clusters

The catalytic CO oxidative coupling to dimethyl oxalate on Pd clusters anchored on defected graphene: A theoretical study

2018 ◽  
Vol 453 ◽  
pp. 100-112 ◽  
Author(s):  
Lixia Ling ◽  
Xue Feng ◽  
Yueting Cao ◽  
Ping Liu ◽  
Maohong Fan ◽  
...  
Keyword(s):  
Oxidative Coupling ◽  
Theoretical Study ◽  
Dimethyl Oxalate ◽  
Pd Clusters ◽  
Defected Graphene

Insights into the Extraction of Photogenerated Holes from CdSe/CdS Nanorods for Oxidative Organic Catalysis

2021 ◽  
Author(s):  
Yuchen Sha ◽  
Xiao-Min Lin ◽  
Jens Niklas ◽  
Oleg Poluektov ◽  
Benjamin T Diroll ◽  
...  
Keyword(s):  
Oxidative Coupling ◽  
Model Reaction ◽  
Core Shell ◽  
Organic Media ◽  
Cds Nanorods ◽  
Organic Catalysis

Using aerobic oxidative coupling of thiolphenol in organic media as a model reaction, we show that photogenerated holes in CdSe/CdS core-shell nanorods can be efficiently exctracted. As a result, CdSe/CdS...

Non-Equilibrium Properties of Au-Pd Nanoparticles

2011 ◽  
Vol 172-174 ◽  
pp. 670-675 ◽  
Author(s):  
Ivailo S. Atanasov ◽  
Marc Hou
Keyword(s):  
Molecular Dynamics ◽  
Low Temperatures ◽  
Pd Nanoparticles ◽  
Core Shell ◽  
Embedded Atom ◽  
Cluster Morphology ◽  
Pd Clusters ◽  
Atom Potential ◽  
The Way

We address the question of the evolution of a nanostructured system in a metastable state to equilibrium. To this purpose, we use the case study of the transition of an AucorePdshell nanoalloy cluster containing up to about 600 atoms toward the equilibrium Au segregated configuration. We start from a molecular dynamics approach with an embedded atom potential. The way the transition develops at low temperatures is found to be very sensitive to the cluster morphology and the way energy is exchanged with the environment. The transition of icosahedral inverse core-shell Au-Pd clusters is predicted to nucleate locally at the surface contrary to clusters with other morphologies, and starting at lower temperatures compared to them.

Enhanced metal-support interaction between Pd and hierarchical Nb2O5 via oxygen defects induction to promote CO oxidative coupling to dimethyl oxalate

Nanoscale ◽  
2021 ◽  
Author(s):  
Hong-Zi Tan ◽  
Yu-Ping Xu ◽  
Siteng Rong ◽  
Rongrong Zhao ◽  
Hongyou Cui ◽  
...  
Keyword(s):  
Ethylene Glycol ◽  
Oxidative Coupling ◽  
Dimethyl Oxalate ◽  
Support Interaction ◽  
Oxygen Defects ◽  
Metal Support Interaction ◽  
Metal Support

Production of ethylene glycol from coal is a particularly interesting route as it is an economic alternative of the petrochemical-based route. In this process, effectively generating dimethyl oxalate (DMO) is...

A DFT Study of the Adhesion of Pd Clusters on ZnO SWNTs and Adsorption of Gas Molecules on Pd/ZnO SWNTs

2009 ◽  
Vol 113 (51) ◽  
pp. 21338-21341 ◽  
Author(s):  
Yan Su ◽  
Qiang-qiang Meng ◽  
Jian-guo Wang
Keyword(s):  
Dft Study ◽  
Gas Molecules ◽  
Pd Clusters

DFT Study of Oxygen Reduction Reaction on Os/Pt Core–Shell Catalysts Validated by Electrochemical Experiment

ACS Catalysis ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 1568-1580 ◽  
Author(s):  
Ho-Cheng Tsai ◽  
Yu-Chi Hsieh ◽  
Ted H. Yu ◽  
Yi-Juei Lee ◽  
Yue-Han Wu ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Dft Study ◽  
Core Shell

Palladium Nitrosyl Carboxylate Complexes as Catalysts for C−H/C−H Oxidative Coupling of Arenes: An Experimental and DFT Study

2020 ◽  
Vol 5 (3) ◽  
pp. 1080-1087 ◽  
Author(s):  
Oleg Shishilov ◽  
Ravshan Shamsiev ◽  
Nailya Akhmadullina ◽  
Vitaly Flid
Keyword(s):  
Oxidative Coupling ◽  
Dft Study ◽  
Carboxylate Complexes

A DFT study and microkinetic analysis of CO oxidation to dimethyl oxalate over Pd stripe and Pd single atom-doped Cu(111) surfaces

2019 ◽  
Vol 479 ◽  
pp. 1057-1067 ◽  
Author(s):  
Bingying Han ◽  
Lixia Ling ◽  
Maohong Fan ◽  
Ping Liu ◽  
Baojun Wang ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Dft Study ◽  
Single Atom ◽  
Dimethyl Oxalate
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