Density functional theory study of adsorption properties of non-carbon, carbon and functionalized graphene surfaces towards the zinc and lead atoms

2018 ◽  
Vol 104 ◽  
pp. 275-285 ◽  
Author(s):  
A. Hamed Mashhadzadeh ◽  
M. Ghorbanzadeh Ahangari ◽  
A. Salmankhani ◽  
M. Fataliyan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Functionalized Graphene ◽  
Density Functional Theory Study ◽  
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 Correction: Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

RSC Advances ◽  
2018 ◽  
Vol 8 (45) ◽  
pp. 25444-25444
Author(s):  
Zhijie Liu ◽  
Yanxin Wang ◽  
Hongwei Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
Functional Theory

Correction for ‘Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study’ by Zhijie Liu et al., RSC Adv., 2017, 7, 34714–34721.

Adsorption properties of trifluoroacetic acid on anatase (101) and (001) surfaces: a density functional theory study

2015 ◽  
Vol 17 (36) ◽  
pp. 23627-23633 ◽  
Author(s):  
Oriol Lamiel-Garcia ◽  
Daniel Fernandez-Hevia ◽  
Amador C. Caballero ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Trifluoroacetic Acid ◽  
Density Functional ◽  
Growth Control ◽  
Control Agent ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
Functional Theory

Trifluoroacetic acid adsorbs preferentially on the TiO2(001) surface working as a growth control agent.

Mechanistic insight into the selective catalytic reduction of NO by NH3 over α-Fe2O3 (001): a density functional theory study

2019 ◽  
Vol 9 (1) ◽  
pp. 116-124 ◽  
Author(s):  
Qilong Fang ◽  
Baozhong Zhu ◽  
Yunlan Sun ◽  
Zicheng Zhu ◽  
Minggao Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Selective Catalytic Reduction ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of No ◽  
Mechanistic Insight ◽  
Insight Into

The adsorption properties and the selective catalytic reduction mechanism of NO, NH3 and O2 molecules over the α-Fe2O3 (001) surface were studied by density functional theory.

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