Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture.
Nanotechnology
; 27(1): 015502, 2016 Jan 08.
Article
em En
| MEDLINE
| ID: mdl-26599020
ABSTRACT
This work aims to efficiently capture CO2 on two-dimensional (2D) nanostructures for effective cleaning of our atmosphere and purification of exhausts coming from fuel engines. Here, we have performed extensive first principles calculations based on density functional theory (DFT) to investigate the interaction of CO2 on a recently synthesized ZnO monolayer (ZnO-ML) in its pure, defected and functionalized form. A series of rigorous calculations yielded the most preferential binding configurations of the CO2 gas molecule on a ZnO-ML. It is observed that the substitution of one oxygen atom with boron, carbon and nitrogen on the ZnO monolayer resulted into enhanced CO2 adsorption. Our calculations show an enriched adsorption of CO2 on the ZnO-ML when substituting with foreign atoms like B, C and N. The improved adsorption energy of CO2 on ZnO suggests the ZnO-ML could be a promising candidate for future CO2 capture.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
Nanotechnology
Ano de publicação:
2016
Tipo de documento:
Article
País de afiliação:
Índia