An

The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and...
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Autor*in:	Kanzariya, Ashvin [verfasserIn] Vadalkar, Shardul [verfasserIn] Jana, Sourav Kanti [verfasserIn] Saini, L.K. [verfasserIn] Jha, Prafulla K. [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Coronene GQD DFT Doping Molecular adsorption Recovery time Sensor

Übergeordnetes Werk:	Enthalten in: Journal of physics and chemistry of solids - New York, NY [u.a.] : Elsevier, 1956, 186
Übergeordnetes Werk:	volume:186

DOI / URN:	10.1016/j.jpcs.2023.111799

Katalog-ID:	ELV066197686

Internformat


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520			\|a The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor.
650		4	\|a Coronene GQD
650		4	\|a DFT
650		4	\|a Doping
650		4	\|a Molecular adsorption
650		4	\|a Recovery time
650		4	\|a Sensor
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700	1		\|a Jana, Sourav Kanti \|e verfasserin \|4 aut
700	1		\|a Saini, L.K. \|e verfasserin \|4 aut
700	1		\|a Jha, Prafulla K. \|e verfasserin \|4 aut
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publishDate	2023
allfields	10.1016/j.jpcs.2023.111799 doi (DE-627)ELV066197686 (ELSEVIER)S0022-3697(23)00589-9 DE-627 ger DE-627 rda eng 530 540 VZ 33.60 bkl 35.90 bkl Kanzariya, Ashvin verfasserin aut An 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor. Coronene GQD DFT Doping Molecular adsorption Recovery time Sensor Vadalkar, Shardul verfasserin aut Jana, Sourav Kanti verfasserin aut Saini, L.K. verfasserin aut Jha, Prafulla K. verfasserin aut Enthalten in Journal of physics and chemistry of solids New York, NY [u.a.] : Elsevier, 1956 186 Online-Ressource (DE-627)302718915 (DE-600)1491914-X (DE-576)094950334 nnns volume:186 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 35.90 Festkörperchemie VZ AR 186
spelling	10.1016/j.jpcs.2023.111799 doi (DE-627)ELV066197686 (ELSEVIER)S0022-3697(23)00589-9 DE-627 ger DE-627 rda eng 530 540 VZ 33.60 bkl 35.90 bkl Kanzariya, Ashvin verfasserin aut An 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor. Coronene GQD DFT Doping Molecular adsorption Recovery time Sensor Vadalkar, Shardul verfasserin aut Jana, Sourav Kanti verfasserin aut Saini, L.K. verfasserin aut Jha, Prafulla K. verfasserin aut Enthalten in Journal of physics and chemistry of solids New York, NY [u.a.] : Elsevier, 1956 186 Online-Ressource (DE-627)302718915 (DE-600)1491914-X (DE-576)094950334 nnns volume:186 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 35.90 Festkörperchemie VZ AR 186
allfields_unstemmed	10.1016/j.jpcs.2023.111799 doi (DE-627)ELV066197686 (ELSEVIER)S0022-3697(23)00589-9 DE-627 ger DE-627 rda eng 530 540 VZ 33.60 bkl 35.90 bkl Kanzariya, Ashvin verfasserin aut An 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor. Coronene GQD DFT Doping Molecular adsorption Recovery time Sensor Vadalkar, Shardul verfasserin aut Jana, Sourav Kanti verfasserin aut Saini, L.K. verfasserin aut Jha, Prafulla K. verfasserin aut Enthalten in Journal of physics and chemistry of solids New York, NY [u.a.] : Elsevier, 1956 186 Online-Ressource (DE-627)302718915 (DE-600)1491914-X (DE-576)094950334 nnns volume:186 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 35.90 Festkörperchemie VZ AR 186
allfieldsGer	10.1016/j.jpcs.2023.111799 doi (DE-627)ELV066197686 (ELSEVIER)S0022-3697(23)00589-9 DE-627 ger DE-627 rda eng 530 540 VZ 33.60 bkl 35.90 bkl Kanzariya, Ashvin verfasserin aut An 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor. Coronene GQD DFT Doping Molecular adsorption Recovery time Sensor Vadalkar, Shardul verfasserin aut Jana, Sourav Kanti verfasserin aut Saini, L.K. verfasserin aut Jha, Prafulla K. verfasserin aut Enthalten in Journal of physics and chemistry of solids New York, NY [u.a.] : Elsevier, 1956 186 Online-Ressource (DE-627)302718915 (DE-600)1491914-X (DE-576)094950334 nnns volume:186 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 35.90 Festkörperchemie VZ AR 186
allfieldsSound	10.1016/j.jpcs.2023.111799 doi (DE-627)ELV066197686 (ELSEVIER)S0022-3697(23)00589-9 DE-627 ger DE-627 rda eng 530 540 VZ 33.60 bkl 35.90 bkl Kanzariya, Ashvin verfasserin aut An 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor. Coronene GQD DFT Doping Molecular adsorption Recovery time Sensor Vadalkar, Shardul verfasserin aut Jana, Sourav Kanti verfasserin aut Saini, L.K. verfasserin aut Jha, Prafulla K. verfasserin aut Enthalten in Journal of physics and chemistry of solids New York, NY [u.a.] : Elsevier, 1956 186 Online-Ressource (DE-627)302718915 (DE-600)1491914-X (DE-576)094950334 nnns volume:186 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 35.90 Festkörperchemie VZ AR 186
language	English
source	Enthalten in Journal of physics and chemistry of solids 186 volume:186
sourceStr	Enthalten in Journal of physics and chemistry of solids 186 volume:186
format_phy_str_mv	Article
bklname	Kondensierte Materie: Allgemeines Festkörperchemie
institution	findex.gbv.de
topic_facet	Coronene GQD DFT Doping Molecular adsorption Recovery time Sensor
dewey-raw	530
isfreeaccess_bool	false
container_title	Journal of physics and chemistry of solids
authorswithroles_txt_mv	Kanzariya, Ashvin @@aut@@ Vadalkar, Shardul @@aut@@ Jana, Sourav Kanti @@aut@@ Saini, L.K. @@aut@@ Jha, Prafulla K. @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	302718915
dewey-sort	3530
id	ELV066197686
language_de	englisch
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author	Kanzariya, Ashvin
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topic_title	530 540 VZ 33.60 bkl 35.90 bkl An Coronene GQD DFT Doping Molecular adsorption Recovery time Sensor
topic	ddc 530 bkl 33.60 bkl 35.90 misc Coronene GQD misc DFT misc Doping misc Molecular adsorption misc Recovery time misc Sensor
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abstract	The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor.
abstractGer	The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor.
abstract_unstemmed	The quantum confinement and size effects make graphene quantum dots (GQDs) remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on GQDs because of their large specific areas and exposed edges. This computational work concerns the adsorption performance of pristine and transition metal [chromium (Cr) or nickel (Ni)]-doped coronene GQD to hazardous gases carbon dioxide (CO2), hydrogen sulfide (H2S), hydrogen cyanide (HCN), and cyanogen chloride (CNCl), along with structural properties such as bond length and angle, electronic properties including molecular orbital analysis, natural bond orbital and Mulliken charge analysis, spectroscopic properties of infrared and ultraviolet spectra, quantum theory of atoms in molecules with non-covalent interaction analysis, and sensing properties of recovery time, work function, and sensing response. As pristine GQDs show poor gas adsorption, doping with Cr and Ni enhance performance. The results of Cr-doped coronene GQD indicate that the gas molecules have strong interaction with GQDs as the computed adsorption energies are highly negative (−3.56, −3.81, −4.02, and −4.81 eV). Since the computed recovery times are extremely long, the Cr-doped GQDs can be used as removers of CO2, H2S, HCN, and CNCl gas molecules from specific environments. In the case of Ni-doped GQDs, only the interaction with CNCl yields chemisorption, with adsorption energy of −0.83 eV. However, the short recovery time (9.36 ms–93.6 s) indicates its potential candidature as a CNCl sensor.
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up_date	2024-07-06T16:55:22.805Z
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