Journal ArticleDOI
Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: A first-principles study
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In this paper, the authors investigated the adsorption performance of Ni-doped C3N (Ni-C3N) monolayer upon three SF6 decomposed species, including SO2, SOF2, and SO2F2.About:
This article is published in Applied Surface Science.The article was published on 2020-05-15. It has received 210 citations till now. The article focuses on the topics: Monolayer & Adsorption.read more
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Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study
TL;DR: In this article, the authors investigated the adsorption performance of intrinsic and Pd-doped HfSe2 (Pd-HfSe 2) monolayer upon two toxic gases (NO2 and SO2), to explore their possible application as gas sensors.
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SOF2 sensing by Rh-doped PtS2 monolayer for early diagnosis of partial discharge in the SF6 insulation device
TL;DR: In this paper, a novel sensing material for SOF2 detection in order to evaluate the operation status of SF6 insulation devices is proposed, which is based on Rh-doped S-vacancy PtS2 (Rh-PtS2) monolayer.
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Adsorption and sensing of CO and C2H2 by S-defected SnS2 monolayer for DGA in transformer oil: A DFT study
TL;DR: In this paper, the S-defected behavior on the SnS2 monolayer and related adsorption and sensing performances upon CO and C2H2 were investigated for DGA in transformer oil.
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Graphene-like BC6N nanosheets are potential candidates for detection of volatile organic compounds (VOCs) in human breath: A DFT study
TL;DR: In this paper, the potential application of graphene-like borocarbonitride (BC6N) for high-performance volatile organic compound (VOC) sensors used for human breath analysis was investigated.
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Rh-doped h-BN monolayer as a high sensitivity SF6 decomposed gases sensor: A DFT study
TL;DR: In this article, a metal-doped h-BN (Rh-BN) monolayer was proposed to analyze adsorption of typical SF6 decomposed gases, including H2S, SO2, SOF2, and SO2F2.
References
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Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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From molecules to solids with the DMol3 approach
TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.
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Detection of individual gas molecules adsorbed on graphene
Fred Schedin,A. K. Geim,Sergey V. Morozov,Ernie W. Hill,Peter Blake,Mikhail I. Katsnelson,K. S. Novoselov +6 more
TL;DR: In this paper, it was shown that micrometre-size sensors made from graphene are capable of detecting individual events when a gas molecule attaches to or detaches from graphene's surface.
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Detection of Individual Gas Molecules Absorbed on Graphene
TL;DR: In this paper, it was shown that micrometre-size sensors made from graphene are capable of detecting individual events when a gas molecule attaches to or detaches from graphenes surface.
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Boron Nitride Nanotubes
Nasreen G. Chopra,R. J. Luyken,K. Cherrey,Vincent H. Crespi,Marvin L. Cohen,Steven G. Louie,Alex Zettl +6 more
TL;DR: Electron energy-loss spectroscopy on individual tubes yielded B:N ratios of approximately 1, which is consistent with theoretical predictions of stable BN tube structures.