Gas Sensing Performance of Pristine and Monovacant C<sub>6</sub>BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

Babar, Vasudeo Pandurang; Sharma, Sitansh; Schwingenschlögl, Udo

doi:10.1021/acs.jpcc.9b10553

Cited by 22 publications

(11 citation statements)

References 49 publications

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“…The C–C bond length is 1.42 Å, the C–B bond length is 1.47 Å, and the C–N bond length is 1.45 Å. As can be seen in Figure b, BC 6 N is a direct bandgap semiconductor ( E g = 1.228 eV), in excellent agreement with the literature. ,, We note that the AIMD and phonon spectrum simulations performed in ref at 300 K showed thermal and dynamic stabilities of the BC 6 N sheet.…”

Section: Results and Discussionsupporting

confidence: 86%

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

2021

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In the present work, we report highly sensitive and selective nanosensors constructed with metal-decorated graphenelike BC 6 N employing nonequilibrium Green's function (NEGF) formalism combined by density functional theory (DFT) toward multiple inorganic and sulfur-containing gas molecules (NO, NO 2 , NH 3 , CO, CO 2 , H 2 S, and SO 2 ) as disease biomarkers from human breath. Monolayer sheets of pristine BC 6 N and Pd-decorated BC 6 N were evaluated for their gas adsorption properties, electronic property changes, sensitivity, and selectivity toward disease biomarkers. The pristine BC 6 N nanosheets exhibited sharp drops in the bandgap when interacted with gases such as NO 2 while barely affected by other gases. However, the nanosecond recovery time and low adsorption energies limit the gas sensing applications of the pristine BC 6 N sheet. On the other hand, the Pddecorated BC 6 N-based sensor underwent a semiconductor to metal transition upon the adsorption of NO x gas molecules. The conductance change of the sensor's material in terms of I−V characteristics revealed that the Pd-decorated BC 6 N sensor is highly sensitive (98.6−134%) and selective (12.3−74.4 times) toward NO x gas molecules with a recovery time of 270 s under UV radiation at 498 K while weakly interacting with interfering gases in exhaled breath such as CO 2 and H 2 O. The gas adsorption behavior suggests that metal-decorated BC 6 N sensors are excellent candidates for analyzing pulmonary disease and cardiovascular biomarkers, among other ailments of the stomach, kidney, and intestine.

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Section: Results and Discussionsupporting

confidence: 86%

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

2021

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“…1). Several groups have studied the interaction of nanographene and doped nanographene with CO 2 , and they only found the formation of non-covalent complexes [34][35][36][37][38] . In these complexes, the CO 2 molecule is not activated since it shows geometrical characteristics closed to the ones in the isolated CO 2 (C-O bonds around 1.17 Å, O-C-O around 179°).The potential interaction and activation of carbon dioxide by 5,10-disubstituted dibenzoazaborinines and dibenzophosphaborines intramolecular-FLP was investigated by us recently 39 .…”

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confidence: 99%

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confidence: 99%

Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules

Ferrer

Alkorta

Elguero

et al. 2023

Sci Rep

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The reactivity of a B3P3-doped hexa-cata-hexabenzocoronene, as a model of nanographene (B3P3-NG), towards carbon dioxide was studied at the DFT M06-2X/6-311++G(3df,3pd)//M06-2X/6-31+G* level of theory. This compound can be classified as a poly-cyclic poly-Frustrated Lewis Pair (FLP) system, as it presents more than one Lewis Acid/Lewis Base pair on its surface, making the capture of several carbon dioxide molecules possible. Two scenarios were considered to fully characterize the capture of CO2 by this multi-FLP system: (i) fixation of three CO2 molecules sequentially one by one; and (ii) simultaneous contact of three CO2 molecules with the B3P3-NG surface. The resulting adducts were analyzed as function of activation barriers and the relative stability of the CO2 capture. A cooperativity effect due to the π-delocalization of the hexa-cata-hexabenzocoronene is observed. The fixation of a CO2 molecule modifies the electronic properties. It enhances the capture of additional CO2 molecules by changing the acidy and basicity of the rest of the boron and phosphorus atoms in the B3P3-NG system.

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“…The use of DFT in gas sensing showed advances in understanding the gas sensing phenomenon [31][32][33]. Recent development in DFT calculations, such as dispersion corrections, has also impacted gas sensing theories [34].…”

Section: Introductionmentioning

confidence: 99%

Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study

Abdulsattar¹,

Hussein²,

Kahaly³

2023

JOR

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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can be used to attract oxygen atoms from NO2 and change the resistivity of the hybrid. The combined reduction of oxygen from NO2 and NO can give a very high value of the Gibbs free energy of reaction that explains the ppb level sensitivity of the ZnO/rGO hybrid. The dissociation of NO2 in the air reduces the sensitivity of the ZnO/rGO hybrid at temperatures higher than 300 ̊C.

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Gas Sensing Performance of Pristine and Monovacant C₆BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

Cited by 22 publications

References 49 publications

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules

Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study

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Gas Sensing Performance of Pristine and Monovacant C6BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

Cited by 22 publications

References 49 publications

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC6N Nanosheets for Disease Biomarker Detection in Human Breath

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC6N Nanosheets for Disease Biomarker Detection in Human Breath

Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules

Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study

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Product

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Gas Sensing Performance of Pristine and Monovacant C₆BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath