Density Functional Theory Study of O2 and NO Adsorption on Heteroatom-Doped Graphenes Including the van der Waals Interaction

2011 ◽  
Vol 115 (22) ◽  
pp. 10971-10978 ◽  
Author(s):  
Anup Pramanik ◽  
Hong Seok Kang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory

scholarly journals Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34714-34721 ◽  
Author(s):  
Zhijie Liu ◽  
Yanxin Wang ◽  
Hongwei Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites

Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

scholarly journals Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces

Nanoscale ◽  
2014 ◽  
Vol 6 (18) ◽  
pp. 10850-10858 ◽  
Author(s):  
Alexander Kaiser ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Marcel Ritter ◽  
Frank Hagelberg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Surface ◽  
Self Assembly ◽  
Metal Surfaces ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Anchor Points

A density functional theory study accounting for van der Waals interactions reveals the potential of either using metal surface vacancies as anchor points for the design of 2D patterns of adsorbate molecules or vice versa using adsorbate monolayers to design vacancy patterns.

NO Adsorption on MoSxClusters:  A Density Functional Theory Study

2006 ◽  
Vol 110 (42) ◽  
pp. 21060-21068 ◽  
Author(s):  
Xiao-Dong Wen ◽  
Yong-Wang Li ◽  
Jianguo Wang ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document