Sensing behavior of Cu-embedded C3N monolayer upon dissolved gases in transformer oil: a first-principles study

Cao Wen; Liu Chunmei; Jia Pengfei; Cui Hao

doi:10.1007/s42823-020-00179-1

Sensing behavior of Cu-embedded C3N monolayer upon dissolved gases in transformer oil: a first-principles study

Carbon Letters
Abbr : Carbon Lett.
2021, 31(3), pp.489-496
DOI : 10.1007/s42823-020-00179-1
Publisher : Korean Carbon Society
Research Area : Natural Science > Natural Science General > Other Natural Sciences General
Received : May 20, 2020
Accepted : August 19, 2020
Published : June 1, 2021

Cao Wen ¹, Liu Chunmei ¹, Jia Pengfei ², Cui Hao ³

¹Southwest University of Science and Technology
²Southwest University
³Chongqing University

Accredited

ABSTRACT

Using frst-principles theory, this work investigated the Cu-doping behavior on the N-vacancy of the C3N monolayer and simulated the adsorption performance of Cu-doped C3N (Cu–C3N) monolayer upon two dissolved gases (H2 and C2H2). The calculations meant to explore novel candidate for sensing application in the feld of electrical engineering evaluating the operation status of the transformers. Our results indicated that the Cu dopant could be stably anchored on the N- vacancy with the Eb of − 3.65 eV and caused a magnetic moment of 1 μB. The Cu–C3N monolayer has stronger performance upon C2H2 adsorption than H2 give the larger Ead, QT and change in electronic behavior. The frontier molecular orbital (FMO) theory indicates that Cu–C3N monolayer has the potential to be applied as a resistance-type sensor for detection of such two gases, while the work function analysis evidences its potential as a feld-efect transistor sensor as well. Our work can bring benefcial information for exploration of novel sensing material to be applied in the feld of electrical engineering, and provide guidance to explore novel nano-sensors in many felds.

KEYWORDS

Transformer oil · Dissolved gases · Cu–C3N monolayer · First-principles theory 1 Introduction Two-dimensional (2D) nanomaterials very recently arouse remarkable attention in the scientific community to be explored as the next-generation electronic devices [1, 2]. Given the natural 0 bandgap property of graphene that limits its application in nano-electronics [3], C3N, InN and h-BN with graphene-like structure and superior physicochemical properties are explored as new candidates [4–6]. When interacting with gas species, these novel 2D buddies are reported with modulated electronic property and admirable chemical reactivity with

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[journal] Bhimanapati GR / 2015 / Recent advances in two-dimensional materials beyond graphene / ACS Nano 9(12) : 11509~11539

[journal] Zhang X / 2016 / First-principles study of SF6decomposed gas adsorbed on Au-decorated graphene / Appl Surf Sci 367 : 259~269

[journal] Giovannetti G / 2008 / Doping graphene with metal contacts / Phys Rev Lett 101(2) : 026803~

[journal] Yang S / 2017 / C3N-A 2D crystalline, hole-free, tunable-narrow-bandgap semiconductor with ferromagnetic properties / Adv Mater 29(16) : 1605625~

[journal] Banerjee P / 2016 / First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage / Int J Hydrog Energy 41(32) : 14437~14446

[journal] Chen D / 2019 / Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6decompositions based on first-principle study / J Hazard Mater 363 : 346~357

[journal] Zhou X / 2018 / DFT simulation on H2adsorption over Ni-decorated defective h-BN nanosheets / Appl Surf Sci 439 : 246~253

[journal] Cui H / 2019 / First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger / Appl Surf Sci 494 : 859~866

[journal] Zhou X / 2017 / Computational characterization of monolayer C3N : a two-dimensional nitrogengraphene crystal / J Mater Res 32(15) : 1~9

[journal] Cui H / 2018 / Superior selectivity and sensitivity of C3N sensor in probing toxic gases NO2and SO2 / IEEE Electr Device L 39(2) : 284~287

[journal] Ma D / 2018 / C3N monolayers as promising candidates for NO2sensors / Sensors Actuat B-Chem 266 : 664~673

[journal] Cui H / 2019 / Dissolved gas analysis in transformer oil using Pd catalyst decorated MoSe2monolayer : a first-principles theory[J] / Sustain Mater Techno 20 : e00094~

[journal] Yang F / 2011 / Trace detection of dissolved hydrogen gas in oil using a palladium nanowire array / Anal Chem 83(24) : 9472~9477

[journal] Zhang G / 2019 / Ladder-wise calculation method for z-coordinate of transformer PD source based on planar layout UHF antenna sensors / IEEJ T Electr Electr 15 : 4~

[journal] Zhang Q / 2018 / Recent advances of SnO2-based sensors for detecting fault characteristic gases extracted from power transformer Oil / Front Chem 6 : 364~364

[journal] Mak T / 2014 / Optical fiber sensor for the continuous monitoring of hydrogen in oil / Sensors Actuat B-Chem 190 : 982~989

[journal] Uddin ASMI / 2016 / Dissolved hydrogen gas analysis in transformer oil using Pd catalyst decorated on ZnO nanorod array / Sensors Actuat B-Chem 226 : 90~95

[journal] Ding J / 2014 / New sensor for gases dissolved in transformer oil based on solid oxide fuel cell / Sensors Actuat B-Chem 202(4) : 232~239

[journal] Zhang X / 2014 / A DFT study of SO2and H2S gas adsorption on Au-doped single-walled carbon nanotubes / Phys Scripta 89(6) : 065803~

[journal] Zhang X / 2015 / Experimental sensing and density functional theory study of H2S and SOF2adsorption on Aumodified graphene / Adv Sci 2(11) : 612~

[journal] Zhou Q / 2020 / First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil / ACS Omega

[journal] Rani S / 2019 / Detection of gas molecule using C3N island single electron transistor / Carbon 144 : 235~240

[journal] Cui H / 2019 / Nanomaterials-based gas sensors of SF6decomposed species for evaluating the operation status of high-voltage insulation devices / High Volt 4(4) : 242~258

[journal] Gui Y / 2020 / Adsorption properties of pristine and Co-doped TiO2(1 0 1)toward dissolved gas analysis in transformer oil / Appl Surf Sci 507 : 145163~

[journal] Zhang D / 2017 / Room-temperature SO2gassensing properties based on a metal-doped MoS2nanoflower : an experimental and density functional theory investigation / J Mater Chem A 5(39) : 20666~20677

[journal] Zhao B / 2016 / Adsorption of gas molecules on Cu impurities embedded monolayer MoS2 : a first-principles study / Appl Surf Sci 382 : 280~287

[journal] Sharma A / 2018 / Sensing of CO and NO on Cu-doped MoS2monolayer based single electron transistor : a first principles study / IEEE Sens J 99 : 2853~2860

[journal] Kadioglu Y / 2017 / Molecular adsorption properties of CO and H2O on Au-, Cu-, and AuxCuy-doped MoS2monolayer / Appl Surf Sci 425 : 246~253

[journal] Delley B / 2000 / From molecules to solids with the DMol3approach / J Chem Phys 113(18) : 7756~7764

[journal] Cui H / 2020 / Adsorption and sensing behaviors of SF6decomposed species on Ni-doped C3N monolayer : a first-principles study / Appl Surf Sci 512 : 145759~

[journal] Tkatchenko A / 2009 / Dispersion-corrected Møller-Plesset second-order perturbation theory / J Chem Phys 131(9) : 171~

[journal] Delley B / 2002 / Hardness conserving semilocal pseudopotentials / Phys Rev B 66(15) : 155125~

[journal] Cui H / 2019 / Pd-doped MoS2monolayer : a promising candidate for DGA in transformer oil based on DFT method / Appl Surf Sci 470 : 1035~1042

[journal] Zhang X / 2016 / Analysis of adsorption properties of typical partial discharge gases on Ni-SWCNTs using density functional theory / Appl Surf Sci 379 : 47~54

[journal] Wan Q / 2020 / First-principles insight into a Rudoped SnS2monolayer as a promising biosensor for exhale gas analysis / ACS Omega 5(15) : 8919~8926

[journal] Cui H / 2020 / Adsorption of SO2and NO2molecule on intrinsic and Pd-doped HfSe2monolayer : a first-principles study / Appl Surf Sci 513 : 145863~

[journal] Makaremi M / 2017 / Adsorption of metallic, metalloidic, and nonmetallic adatoms on two-dimensional C3N / J Phys Chem C 121(34) : 18575~18583

[journal] Wang H / 2017 / C3N:a two dimensional semiconductor material with high stiffness, superior stability and bending poisson’s effect

[journal] Ma D / 2018 / Repairing single and double atomic vacancies in a C3N monolayer with CO or NO molecules : a first-principles study / Phys Chem Chem Phys 20(19) : 13517~13527

[journal] Pyykkö P / 2009 / Molecular single-bond covalent radii for elements 1–118 / Chem 15(1) : 186~197

[journal] Zhang X / 2012 / TiO2nanotube array sensor for detecting the SF6decomposition product SO2 / Sensors 12(3) : 3302~3313

[journal] He X / 2020 / A DFT study of dissolved gas(C2H2, H2, CH4)detection in oil on CuO-modified BNNT / Appl Surf Sci 500 : 144030~

[journal] Zhang X / 2012 / Effect of plasma treatment on multi-walled carbon nanotubes for the detection of H2S and SO2 / Sensors 12(7) : 9375~9385

[journal] Hammond JW / 2001 / Silicon based microfabricated tin oxide gas sensor incorporating use of Hall effect measurement / Sensors Actuat B-Chem 81(1) : 25~31

[journal] Gholami S / 2016 / Adsorption of adenine on the surface of nickel-decorated graphene; a DFT study / J Alloys Comp 686 : 662~668

[journal] Rao GS / 2016 / Adsorption mechanism of graphene-like ZnO monolayer towards CO2molecules : enhanced CO2capture / Nanotechnology 27(1) : 015502~

[journal] Yu YJ / 2009 / Tuning the graphene work function by electric field effect / Nano Lett 9(10) : 3430~3434

[journal] Qazi M / 2007 / NO2detection by adsorption induced work function changes in In2O3thin films / Appl Phys Lett 91(4) : 043113~

[journal] Wang DW / 2017 / MoTe2 : a promising candidate for SF6decomposition gas sensors with high sensitivity and selectivity / IEEE Electr Device L 99 : 1~

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Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 4.82

Sensing behavior of Cu-embedded C3N monolayer upon dissolved gases in transformer oil: a first-principles study

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This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (2) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (1) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-07-01)

* References for papers published after 2023 are currently being built.

Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 4.82

Sensing behavior of Cu-embedded C3N monolayer upon dissolved gases in transformer oil: a first-principles study

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WoS Citation Counts (2) This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (2) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (1) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-07-01)

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