Journal ArticleDOI
Acetone adsorption to (BeO)12, (MgO)12 and (ZnO)12 nanoparticles and their graphene composites: A density functional theory (DFT) study
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TLDR
In this paper, the adaption energy of acetone to (MO)12 nanoparticles and their graphene composites was studied by density functional theory, and it was found that the (ZnO)12 and its graphene composite were not sensitive to the acetone.About:
This article is published in Applied Surface Science.The article was published on 2019-03-01. It has received 51 citations till now. The article focuses on the topics: Acetone & Adsorption.read more
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An efficient adsorbent: Simultaneous activated and magnetic ZnO doped biochar derived from camphor leaves for ciprofloxacin adsorption.
Yi Hu,Yuan Zhu,Yi Zhang,Tang Lin,Guangming Zeng,Siyu Zhang,Yingrong Wang,Wenze He,Mingjuan Zhang,Huai Long +9 more
TL;DR: In this work, a novel magnetic biochar of camphor leaf with large micropore area was prepared for ciprofloxacin removal and did not decline adsorption capacity significantly after 3 times regeneration.
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Recent progress on carbon nanomaterials for the electrochemical detection and removal of environmental pollutants
TL;DR: Various carbon nanomaterials including carbon nanotubes, graphene, mesoporous carbon, carbon dots, and boron-doped diamond have been extensively utilized and further proven to be ideal candidates for resolving environmental problems, emerging as adsorbents, electrochemical sensors and electrodes.
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Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight
Md. Rakib Hossain,Md. Mehade Hasan,Noor-E Ashrafi,Hamidur Rahman,Mohammad Sadiqur Rahman,Farid Ahmed,Tahmina Ferdous,Md. Abul Hossain +7 more
TL;DR: In this paper, the interaction mechanism of Metronidazole drug on the surface of graphene, boron carbide and Boron nitride nanosheets in gas and aqueous phase applying density functional theory with B3LYP/6-31G method was theoretically scrutinized.
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The synergistic effects of surface functional groups and pore sizes on CO2 adsorption by GCMC and DFT simulations
TL;DR: In this article, the authors investigated the capture property of CO2 molecules on M-doped functionalized graphite surfaces with different pore sizes (0.8-5.0nm) by using GCMC and density functional theory.
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Mn2O3/γ-Al2O3 catalysts synergistic double dielectric barrier discharge (DDBD) degradation of toluene, ethyl-acetate and acetone.
TL;DR: Mn2O3/γ-Al 2O3 catalysts were combined with double dielectric barrier discharge (DDBD) for degradation of acetone, toluene and ethyl acetate as discussed by the authors.
References
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Review on Recent Progress in Nitrogen-Doped Graphene: Synthesis, Characterization, and Its Potential Applications
TL;DR: In this paper, a review of nitrogen-doped graphene is presented, including various synthesis methods to introduce N doping and various characterization techniques for the examination of various N bonding configurations.
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Graphene-based liquid crystal device.
Peter Blake,P. D. Brimicombe,Rahul R. Nair,Timothy J. Booth,Da Jiang,Fred Schedin,Leonid Ponomarenko,Sergey V. Morozov,Helen F. Gleeson,Ernie W. Hill,Andre K. Geim,Kostya S. Novoselov +11 more
TL;DR: This letter demonstrates liquid crystal devices with electrodes made of graphene that show excellent performance with a high contrast ratio and discusses the advantages of graphene compared to conventionally used metal oxides in terms of low resistivity, high transparency and chemical stability.
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Adsorption of Small Organic Molecules on Graphene
Petr Lazar,František Karlický,Petr Jurečka,Mikuláš Kocman,Eva Otyepková,Klára Šafářová,Michal Otyepka +6 more
TL;DR: Adsorption enthalpies obtained from ab initio molecular dynamics employing non-local optB88-vdW functional were in excellent agreement with the experimental data, indicating that the functional can cover physical phenomena behind adsorption of organic molecules on graphene sufficiently well.
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Graphene adhesion on MoS₂ monolayer: an ab initio study.
TL;DR: A detailed analysis of the electronic structure indicates that the nearly linear band dispersion relation of graphene can be preserved in MoS(2)/graphene hybrid accompanied by a small band-gap opening due to the variation of on-site energy induced by MoS (2).
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Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors
TL;DR: In this paper, the effect of Al-doping on the sensing properties of a ZnO nanocluster was investigated, and it was shown that if a single Zn atom is replaced by an Al atom, a CO molecule can be adsorbed from its C-head on the doped site with ΔG of −5.0 kcal/mol at room temperature.