Effect of the Metal–Support Interaction on the Adsorption of NO on Pd4/γ-Al2O3: A Density Functional Theory and Natural Bond Orbital Study

2017 ◽  
Vol 121 (26) ◽  
pp. 14147-14155 ◽  
Author(s):  
Letícia M. Prates ◽  
Glaucio B. Ferreira ◽  
José W. de M. Carneiro ◽  
Wagner B. de Almeida ◽  
Maurício T. de M. Cruz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Functional Theory ◽  
Support Interaction ◽  
Orbital Study ◽  
Metal Support Interaction ◽  
Metal Support

Density functional theory study on the metal–support interaction between a Au9 cluster and an anatase TiO2(001) surface

2017 ◽  
Vol 19 (33) ◽  
pp. 22069-22077 ◽  
Author(s):  
Zong-You Jiang ◽  
Zong-Yan Zhao
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Support Interaction ◽  
Metal Support Interaction ◽  
Metal Support

The microstructure and electronic structure of three different Au9 isomers loaded on anatase TiO2(001) surface were studied. The adsorption energy of Au9 2D configuration is larger than that of 3D configuration, owing to the stronger interactions with more adsorption sites.

scholarly journals Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

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