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Adsorption mechanis...
Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules : enhanced CO2 capture
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- Rao, G. S. (författare)
- Uppsala universitet,Materialteori,Indian Inst Technol, Dept Met Engn & Mat Sci, Bombay 400076, Maharashtra, India.
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- Hussain, Tanveer (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Uppsala University, Sweden; University of Queensland, Australia,Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.;Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia.
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- Islam, Muhammed Shafiqul (författare)
- Uppsala universitet,Materialteori
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- Sagynbaeva, M. (författare)
- Uppsala universitet,Materialteori
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- Gupta, D. (författare)
- Indian Inst Technol, Dept Met Engn & Mat Sci, Bombay 400076, Maharashtra, India.
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- Panigrahi, P. (författare)
- Uppsala universitet,Materialteori,Hindustan Univ, Clean Energy & Nano Convergence Ctr, Madras, Tamil Nadu, India.
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- Ahuja, Rajeev (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Uppsala University, Sweden,ENHETEN EGENSKAPER,Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.
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(creator_code:org_t)
- 2015-11-24
- 2016
- Engelska.
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Ingår i: Nanotechnology. - : Institute of Physics Publishing (IOPP). - 0957-4484 .- 1361-6528. ; 27:1
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Nanoteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Nano-technology (hsv//eng)
Nyckelord
- monolayer
- adsorption mechanism
- sensing
- work function
- DFT
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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