Superior Selective CO<sub>2</sub> Adsorption of C<sub>3</sub>N Pores: GCMC and DFT Simulations

Li, Xiaofang; Zhu, Lei; Xue, Qingzhong; Chi, Xiao; Ling, Cuicui; Wang, Xing

doi:10.1021/acsami.7b09648

Cited by 82 publications

(25 citation statements)

References 47 publications

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“…Similarly for NO 2 and NH 3 , E a is significantly lower than that of graphene. Among all the molecules considered in the present investigation, the adsorption strength for CO 2 is very high suggesting that C 3 N can be a good candidate for detecting CO 2 which also agrees with the high CO 2 uptake capacity reported through Grand Canonical Monte Carlo Calculations 8 . The adsorption strength for NO and SO 2 are also large, suggesting the usefulness of C 3 N for sensing these molecules.…”

Section: Electrostaticssupporting

confidence: 89%

“…For this reason, Carbon(C)-Nitrogen(N) compounds with different N/C ratio is an area of huge interest due to their structural similarity to that of graphene. Out of the various combinations, monolayer polyaniline (C 3 N) was found to be a hole-free, 2D layered structure with fascinating electronic [2][3][4][5] , thermal 6,7 , mechanical 4 and chemical [8][9][10][11] properties, which was recently synthesised by direct pyrolysis 12 and polymerisation 13 process. In this structure, C 3 N forms a hexagonal honeycomb lattice similar to that of Graphene with an indirect band structure, unlike Dirac Fermions 14 .…”

Section: Introductionmentioning

confidence: 99%

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Detection of gas molecule using C3N island single electron transistor

Rani

Ray

2019

Carbon

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C 3 N is a recently discovered 2D layered material structurally similar to graphene, which has demonstrated immense prospect for future nanoelectronics. In this work, we have designed and investigated the operation and performance of a C 3 N island single electron transistor (SET) for the first time. Using First-principles based calculations, we investigated the effect of various molecular adsorptions on the electronic and conduction behaviour of the SET. C 3 N was found to be the perfect host material for capturing CO 2 . The charge stability diagram carries the signature of different molecules within the SET and their presence can be uniquely identified from various line scans and normalised differential conductance behaviour obtained from it. Our results suggests the usefulness of such nanoelectronic structures for sensing toxic gas molecules which can be operational over a wide temperature range with detection sensitivity upto a single molecular level.

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Section: Electrostaticssupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Detection of gas molecule using C3N island single electron transistor

Rani

Ray

2019

Carbon

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“…Earlier studies reported that the presence of water molecules (humidity) and other gas molecules does not show a great influence on the gas sensing properties of 2D materials. [ 70,71 ] Based on these assumptions, we believe that the adsorption of COCl 2 on pristine and defective Ti 2 C(OH) 2 with the presence of other gas molecules may not alter their sensing features.…”

Section: Resultsmentioning

confidence: 99%

Phosgene Gas Sensing of Ti₂CT₂ (T = F⁻, O⁻, OH⁻) MXenes

Thomas

Zaeem

2021

Advcd Theory and Sims

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The phosgene gas sensing properties of experimentally produced 2D titanium carbide MXenes with surface terminations (Ti2CT2: T = F−, O−, OH−) are studied by first‐principles calculations. The effect of Ti and C vacancy defects, which are frequently created in synthesizing MXenes, on the structural, mechanical, electronic, and gas adsorption properties are studied to analyze the phosgene gas sensing performance of Ti2CT2 MXenes. Pristine and defective Ti2C, Ti2CF2, and Ti2C(OH)2 show metallicity, making them ideal for gas sensing. Ti (C) vacancy defects in Ti2CO2, Ti2CF2, and Ti2C(OH)2 cause an increase (decrease) in work function, resulting in enhanced interaction between the MXene surface and a gas molecule. When a phosgene gas molecule is exposed on the surface of MXenes, only Ti2C(OH)2 shows stable adsorption and charge transfer. An ultra‐low recovery time, the time between adsorption and desorption of a phosgene gas molecule, is achieved for both pristine and defective Ti2C(OH)2 with Ti vacancy. The results elucidate that a Ti2C(OH)2 based sensor has a high potential for efficient reversible phosgene detection.

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“…For example, amorphous carbon sheets are often used to find the best adsorption site and calculate the adsorption energy. Graphitic slit pore model consists of two layers of amorphous carbon sheets, which are widely used to study the effects of functional group doping and pore size on the adsorption [18][19][20]. Chen et al deeply studied the synergistic effects of functional groups and pore size on CO 2 adsorption by using it [21].…”

Section: Graphical Abstract Introductionmentioning

confidence: 99%

Influence of functional groups and pore sizes in porous carbon for methanol acetone adsorptive separation based on molecular simulation

Chen

Liu

et al. 2021

J Mater Sci

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In order to investigate the optimal nitrogen functional group and the most suitable pore size for the efficient adsorptive separation of methanol-acetone mixed vapor, a series of theoretical calculations, including Grand Canonical Monte Carlo (GCMC) simulation and density functional theory (DFT) calculation, were carried out to determine the adsorptive separation properties of AC-Rs (AC = activated carbon, R = Pyridinic, -NH 2 , Pyrrolic, Quaternary) with different pore sizes (0.6-8.0 nm). The results showed AC-Pyridinic had the highest methanol-acetone adsorption capacities (14.64 mol/kg for acetone and 26.35 mol/kg for methanol at their respective saturation pressures). The high adsorption energies, the hydrogen bonding interaction between the pyridinic nitrogen and hydrogen of methanol's hydroxyl group, and electrostatic interaction between the pyridinic nitrogen and carbon of acetone's carbonyl group were crucial factors for that. In the case of methanol-acetone separation, the methanol molecular aggregation resulted in an increase in methanol-acetone selectivities on AC-Rs. Interestingly, AC-Pyridinic still showed the highest methanol-acetone selectivity. Furthermore, the pore with 3.5 nm and 3.0 nm were optimal for methanol and acetone adsorption respectively, in which AC-Pyridinic exhibited superior capture capacities (23.19 mmol/g for methanol at 16 kPa and 11.64 mmol/g for acetone at 30 kPa). And with a 6 nm pore size, AC-Pyridinic had the highest selectivity (* 5.0). The mesopore of 2.5-3 nm is suitable for methanol-acetone adsorptive separation taking both adsorption and selectivity performance into consideration. This investigation predicted the functional group and pore sizes with the best modification effect on AC for methanol-acetone adsorptive separation, which sheds light on ways to design a highly efficient adsorbent for gas adsorption and separation.

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Superior Selective CO₂ Adsorption of C₃N Pores: GCMC and DFT Simulations

Cited by 82 publications

References 47 publications

Detection of gas molecule using C3N island single electron transistor

Detection of gas molecule using C3N island single electron transistor

Phosgene Gas Sensing of Ti₂CT₂ (T = F⁻, O⁻, OH⁻) MXenes

Influence of functional groups and pore sizes in porous carbon for methanol acetone adsorptive separation based on molecular simulation

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Superior Selective CO2 Adsorption of C3N Pores: GCMC and DFT Simulations

Cited by 82 publications

References 47 publications

Detection of gas molecule using C3N island single electron transistor

Detection of gas molecule using C3N island single electron transistor

Phosgene Gas Sensing of Ti2CT2 (T = F−, O−, OH−) MXenes

Influence of functional groups and pore sizes in porous carbon for methanol acetone adsorptive separation based on molecular simulation

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Product

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Superior Selective CO₂ Adsorption of C₃N Pores: GCMC and DFT Simulations

Phosgene Gas Sensing of Ti₂CT₂ (T = F⁻, O⁻, OH⁻) MXenes