Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: Enhanced CO2 capture

Rao, G.S., Hussain T., Islam, M.S., Sagynbaeva, M., Gupta, D., Panigrahi, P. and Ahuja, R. (2015) Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: Enhanced CO2 capture. Nanotechnology, 27 1: . doi:10.1088/0957-4484/27/1/015502


Author Rao, G.S.
Hussain T.
Islam, M.S.
Sagynbaeva, M.
Gupta, D.
Panigrahi, P.
Ahuja, R.
Title Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: Enhanced CO2 capture
Journal name Nanotechnology   Check publisher's open access policy
ISSN 1361-6528
0957-4484
Publication date 2015-11-24
Year available 2016
Sub-type Article (original research)
DOI 10.1088/0957-4484/27/1/015502
Open Access Status Not yet assessed
Volume 27
Issue 1
Total pages 8
Place of publication Bristol, United Kingdom
Publisher Institute of Physics Publishing
Collection year 2017
Language eng
Formatted 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.
Keyword Monolayer
Adsorption mechanism
Sensing
Work function
DFT
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2016 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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