Quantum Chemical Study the Removal of Acetone by Using the Pristine and Si-doped C2N Monolayer
Tóm tắt
A category of air pollutants named volatile organic compounds (VOCs), with a serious impact on environment, are a threat to human health. A promising technology for utilizing, separating, and enriching VOCs is adsorption. In present research, density functional theory computations have been applied to study adsorption attributes of volatile organic compounds over C2N monolayer and its Si-doped complex owing to porous structure and huge specific surface of recently-reported holey 2D C2N. Despite weak adsorption energy, acetone is adsorbable over pristine C2N monolayers with strong chemical bonds improving adsorption ability. Particularly for acetone, the most optimum adsorption capacity over surface of Si-doped C2N with Eads of − 2.07 eV, is about 4 times higher than pristine C2N. In addition, after acetone adsorption the band gap of Si@C2N was reduce to 1.39 eV. The charge transfer analysis show that during to interaction of acetone and Si@C2N -0.635 e was transfer form gas to monolayer. Moreover, results of electronic distribution and density of states analysis reveal that doping Si can reinforce interactions between acetone molecule and C2N monolayer by acting as a bridge to connect them, which can remarkably improve adsorption capacity. Hence, Si-doped C2N monolayer will be an appropriate adsorbent for utilizing and enriching VOCs.
Tài liệu tham khảo
Kamal MS, Razzak SA, Hossain MM (2016) Catalytic oxidation of volatile organic compounds (VOCs)–A review. Atmos Environ 140:117–134
Wang Y, Ren X, Ji D, Zhang J, Sun J, Wu F (2012) Characterization of volatile organic compounds in the urban area of Beijing from 2000 to 2007. J Environ Sci 24:95–101
Ye W, Zhang X, Gao J, Cao G, Zhou X, Su X (2017) Indoor air pollutants, ventilation rate determinants and potential control strategies in Chinese dwellings: a literature review. Sci Total Environ 586:696–729
Tong L, Liao X, Chen J, Xiao H, Xu L, Zhang F, Niu Z, Yu J (2013) Pollution characteristics of ambient volatile organic compounds (VOCs) in the southeast coastal cities of China. Environ Sci Pollut Res 20:2603–2615
Ren R, Lai F, Lang X, Li L, Yao C, Cai K (2023) Efficient sulfur host based on Sn doping to construct Fe2O3 nanospheres with high active interface structure for lithium-sulfur batteries. Appl Surf Sci 613:156003
Yao M, Ji Y, Wang H, Ao Z, Li G, An T (2017) Adsorption mechanisms of typical carbonyl-containing volatile organic compounds on anatase TiO2 (001) surface: a DFT investigation. J Phys Chem C 121:13717–13722
Wang C-C, Weng Y-C, Chou T-C (2007) Acetone sensor using lead foil as working electrode. Sens Actuators B Chem 122:591–595
Likhodii SS, Musa K, Cunnane SC (2002) Breath acetone as a measure of systemic ketosis assessed in a rat model of the ketogenic diet. Clin Chem 48:115–120
Wang S, Zhang L, Long C, Li A (2014) Enhanced adsorption and desorption of VOCs vapor on novel micro-mesoporous polymeric adsorbents. J Colloid Interface Sci 428:185–190
Lu C-Y, Wey M-Y (2007) Simultaneous removal of VOC and NO by activated carbon impregnated with transition metal catalysts in combustion flue gas. Fuel Process Technol 88:557–567
Wang S, Ang H, Tade MO (2007) Volatile organic compounds in indoor environment and photocatalytic oxidation: State of the art. Environ Int 33:694–705
Jing B, Ao Z, Teng Z, Wang C, Yi J, An T (2018) Density functional theory study on the effects of oxygen groups on band gap tuning of graphitic carbon nitrides for possible photocatalytic applications, Sustainable. Mater Technol 16:12–22
Shi M, Zhu H, Chen C, Jiang J, Zhao L, Yan C (2023) Synergistically coupling of graphene quantum dots with Zn-intercalated MnO2 cathode for high-performance aqueous Zn-ion batteries. Int J Miner Metall Mater 30:25–32
Delimaris D, Ioannides T (2008) VOC oxidation over MnOx–CeO2 catalysts prepared by a combustion method. Appl Catal B 84:303–312
Chen X, Liang Z, An T, Li G (2016) Comparative elimination of dimethyl disulfide by maifanite and ceramic-packed biotrickling filters and their response to microbial community. Biores Technol 202:76–83
Junkaew A, Rungnim C, Kunaseth M, Arróyave R, Promarak V, Kungwan N, Namuangruk S (2015) Metal cluster-deposited graphene as an adsorptive material for m-xylene. New J Chem 39:9650–9658
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864
Zhao X, Ma Q, Lu G (1998) VOC removal: comparison of MCM-41 with hydrophobic zeolites and activated carbon. Energy Fuels 12:1051–1054
Lee S-Y, Park S-J (2015) A review on solid adsorbents for carbon dioxide capture. J Ind Eng Chem 23:1–11
Chen L, Luque R, Li Y (2017) Controllable design of tunable nanostructures inside metal–organic frameworks. Chem Soc Rev 46:4614–4630
Mahmood J, Lee EK, Jung M, Shin D, Jeon I-Y, Jung S-M, Choi H-J, Seo J-M, Bae S-Y, Sohn S-D (2015) Nitrogenated holey two-dimensional structures. Nat Commun 6:1–7
Wang H, Li X, Yang J (2016) The g-C3N4/C2N Nanocomposite: A g-C3N4-Based Water-Splitting Photocatalyst with Enhanced Energy Efficiency. ChemPhysChem 17:2100–2104
Lu X, Xu K, Tao S, Shao Z, Peng X, Bi W, Chen P, Ding H, Chu W, Wu C (2016) Engineering the electronic structure of two-dimensional subnanopore nanosheets using molecular titanium-oxide incorporation for enhanced photocatalytic activity. Chem Sci 7:1462–1467
Mahmood J, Jung S-M, Kim S-J, Park J, Yoo J-W, Baek J-B (2015) Cobalt oxide encapsulated in C2N-h 2D network polymer as a catalyst for hydrogen evolution. Chem Mater 27:4860–4864
Mahmood J, Li F, Jung S-M, Okyay MS, Ahmad I, Kim S-J, Park N, Jeong HY, Baek J-B (2017) An efficient and pH-universal ruthenium-based catalyst for the hydrogen evolution reaction. Nat Nanotechnol 12:441–446
Zhang X, Tang Y, Zhang F, Lee C-S (2016) A Novel Aluminum-Graphite Dual-Ion Battery. Adv Energy Mater 6:1502588
Wang M, Jiang C, Zhang S, Song X, Tang Y, Cheng H-M (2018) Reversible calcium alloying enables a practical room-temperature rechargeable calcium-ion battery with a high discharge voltage. Nat Chem 10:667–672
Wang D, Han D, Liu L, Niu L (2016) Structure and electronic properties of C 2 N/graphene predicted by first-principles calculations. RSC Adv 6:28484–28488
Zhang R, Li B, Yang J (2015) Effects of stacking order, layer number and external electric field on electronic structures of few-layer C 2 N-h 2D. Nanoscale 7:14062–14070
Du J, Xia C, Xiong W, Zhao X, Wang T, Jia Y (2016) Tuning the electronic structures and magnetism of two-dimensional porous C 2 N via transition metal embedding. Phys Chem Chem Phys 18:22678–22686
Kang J, Horzum S, Peeters FM (2015) Heterostructures of graphene and nitrogenated holey graphene: Moiré pattern and Dirac ring. Phys Rev B 92:195419
Yang Y, Guo M, Zhang G, Li W (2017) Tuning the electronic and magnetic properties of porous graphene-like carbon nitride through 3d transition-metal doping. Carbon 117:120–125
He J-J, Guo Y-D, Yan X-H (2017) Negative differential resistance and bias-modulated metal-to-insulator transition in zigzag C2N–h2D nanoribbon. Sci Rep 7:1–8
Wu H, Xia Y, Zhang C, Xie S, Wu S, Cui H (2023) Adsorptions of C5F10O decomposed compounds on the Cu-decorated NiS2 monolayer: a first-principles theory. Mol Phys e2163715. https://doi.org/10.1080/00268976.2022.2163715
Xi M, He C, Yang H, Fu X, Fu L, Cheng X, Guo J (2022) Predicted a honeycomb metallic BiC and a direct semiconducting Bi2C monolayer as excellent CO2 adsorbents. Chin Chem Lett 33:2595–2599
Guan S, Cheng Y, Liu C, Han J, Lu Y, Yang SA, Yao Y (2015) Effects of strain on electronic and optic properties of holey two-dimensional C2N crystals. Appl Phys Lett 107:231904
Sun J, Zhang R, Li X, Yang J (2016) A many-body GW+ BSE investigation of electronic and optical properties of C2N. Appl Phys Lett 109:133108
Rong G, Cheng M, Sheng Z, Liu X, Zhang Y, Wang J (2022) Investigation of counter-rotating shock wave and wave direction control of hollow rotating detonation engine with Laval nozzle. Phys Fluids 34:056104
Qu Y, Li F, Zhao M (2017) Efficient hydrogen isotopologues separation through a tunable potential barrier: The case of a C2N membrane. Sci Rep 7:1–7
Zhu L, Xue Q, Li X, Wu T, Jin Y, Xing W (2015) C 2 N: an excellent two-dimensional monolayer membrane for He separation. J Mater Chem A 3:21351–21356
Li F, Qu Y, Zhao M (2015) Efficient helium separation of graphitic carbon nitride membrane. Carbon 95:51–57
Li X, Zhong W, Cui P, Li J, Jiang J (2016) Design of efficient catalysts with double transition metal atoms on C2N layer. J Phys Chem Lett 7:1750–1755
Ma D, Wang Q, Yan X, Zhang X, He C, Zhou D, Tang Y, Lu Z, Yang Z (2016) 3d transition metal embedded C2N monolayers as promising single-atom catalysts: a first-principles study. Carbon 105:463–473
Wei Y, Chen C, Tan C, He L, Ren Z, Zhang C, Peng S, Han J, Zhou H, Wang J (2022) High-Performance Visible to Near-Infrared Broadband Bi2O2Se Nanoribbon Photodetectors. Adv Opt Mater 10:2201396
Sakai N, Yamamoto S, Matsui Y, Khan MF, Latif MT, Mohd MA, Yoneda M (2017) Characterization and source profiling of volatile organic compounds in indoor air of private residences in Selangor State, Malaysia. Sci Total Environ 586:1279–1286
Jiang C, Li D, Zhang P, Li J, Wang J, Yu J (2017) Formaldehyde and volatile organic compound (VOC) emissions from particleboard: Identification of odorous compounds and effects of heat treatment. Build Environ 117:118–126
Zhang Z, Wang H, Chen D, Li Q, Thai P, Gong D, Li Y, Zhang C, Gu Y, Zhou L (2017) Emission characteristics of volatile organic compounds and their secondary organic aerosol formation potentials from a petroleum refinery in Pearl River Delta, China. Sci Total Environ 584:1162–1174
Peng Y, Shi C, Zhu Y, Gu M, Zhuang S (2020) Terahertz spectroscopy in biomedical field: a review on signal-to-noise ratio improvement. PhotoniX 1:12
Zhang Z, Yang F, Zhang H, Zhang T, Wang H, Xu Y, Ma Q (2021) Influence of CeO2 addition on forming quality and microstructure of TiCx-reinforced CrTi4-based laser cladding composite coating. Mater Charact 171:110732
Ao Z, Peeters F (2010) High-capacity hydrogen storage in Al-adsorbed graphene. Phys Rev B 81:205406
Ao Z, Jiang Q, Zhang R, Tan T, Li S (2009) Al doped graphene: a promising material for hydrogen storage at room temperature. J Appl Phys 105:074307
Fan X, Wei G, Lin X, Wang X, Si Z, Zhang X, Shao Q, Mangin S, Fullerton E, Jiang L, Zhao W (2020) Reversible Switching of Interlayer Exchange Coupling through Atomically Thin VO2 via Electronic State Modulation. Matter 2:1582–1593
Zhao J, Gao J, Li W, Qian Y, Shen X, Wang X, Shen X, Hu Z, Dong C, Huang Q, Cao L, Li Z, Zhang J, Ren C, Duan L, Liu Q, Yu R, Ren Y, Weng S-C, Lin H-J, Chen C-T, Tjeng L-H, Long Y, Deng Z, Zhu J, Wang X, Weng H, Yu R, Greenblatt M, Jin C (2021) A combinatory ferroelectric compound bridging simple ABO3 and A-site-ordered quadruple perovskite. Nat Commun 12:747
Ao Z, Yang J, Li S, Jiang Q (2008) Enhancement of CO detection in Al doped graphene. Chem Phys Lett 461:276–279
Luo H, Cao Y, Zhou J, Feng J, Cao J, Guo H (2016) Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study. Chem Phys Lett 643:27–33
Soltani A, Baei MT, Ghasemi A, Lemeski ET, Amirabadi KH (2014) Adsorption of cyanogen chloride over Al-and Ga-doped BN nanotubes. Superlattices Microstruct 75:564–575
Shao P, Kuang X-Y, Ding L-P, Yang J, Zhong M-M (2013) Can CO2 molecule adsorb effectively on Al-doped boron nitride single walled nanotube? Appl Surf Sci 285:350–356
Ma SQ (2011) First-principles study of hydrogen molecules adsorbed on Al-doped BN sheets. Adv Mater Res – Switz 197–198:701–704
Noorizadeh S, Shakerzadeh E (2012) Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: a first principles study. Comput Mater Sci 56:122–130
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S (1993) General atomic and molecular electronic structure system. J Comput Chem 14:1347–1363
Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–1799
Peyghan AA, Bagheri Z (2013) Electronic response of BC3 nanotube to CS2 molecules: DFT studies. Comput Theor Chem 1008:1–7
Bagheri Z, Peyghan AA (2013) DFT study of NO2 adsorption on the AlN nanocones. Comput Theor Chem 1008:20–26
Beheshtian J, Peyghan AA, Bagheri Z (2012) Theoretical investigation of C60 fullerene functionalization with tetrazine. Comput Theor Chem 992:164–167
Oboyle NM, Tenderholt AL, Langner KM (2008) Cclib: a library for package-independent computational chemistry algorithms. J Comput Chem 29:839–845
Baierle R, Fagan SB, Mota R, da Silva AJ, Fazzio A (2001) Electronic and structural properties of silicon-doped carbon nanotubes. Phys Rev B 64:085413
Wacke S, Górecki T, Górecki C, Książek K (2011) Relations between the cohesive energy, atomic volume, bulk modulus and sound velocity in metals. J Phys Conf Ser 289:012020
Jian W, Kaiming Z, Xide X (1994) Pair potentials for CC, Si-Si and Si-C from inversion of the cohesive energy. J Phys Condens Matter 6:989
Katoorani P, Ebrahimi S (2021) Adsorption of acetone onto the pristine and Al-doped ZnO nanotubes: A dispersion corrected DFT study. Mater Sci Semicond Process 136:106141
Baei MT, Soltani A, Torabi P, Hashemian S (2015) Al12N12 nanocage as potential adsorbent for removal of acetone from environmental systems. Monatshefte für Chemie - Chemical Monthly 146:891–896
Sanchez-Portal D, Artacho E, Soler JM (1995) Projection of plane-wave calculations into atomic orbitals. Solid State Commun 95:685–690
Mulliken RS (1955) Electronic population analysis on LCAO–MO molecular wave functions. I. J Chem Phys 23:1833–1840
Li J, Lu Y, Ye Q, Cinke M, Han J, Meyyappan M (2003) Carbon Nanotube Sensors for Gas and Organic Vapor Detection. Nano Lett 3:929–933
Aasi A, Javahersaz R, Aghaei SM, Panchapakesan B (2022) First-principles insight into two-dimensional palladium phosphide tellurium (PdPTe) monolayer as a promising scavenger for detecting SF6 decompositions. J Mater Sci 57:5497–5506
Aasi A, Aasi E, Mehdi Aghaei S, Panchapakesan B (2022) Green phosphorene as a promising biosensor for detection of furan and p-Xylene as biomarkers of disease: A DFT study. Sensors 22:3178
Aasi A, Javahersaz R, Mehdi Aghaei S, Panchapakesan B (2022) Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method. Mol Simul 48:541–550
Aasi A, Aghaei SM, Panchapakesan B (2023) Promising material for sensing colorectal cancer biomarkers through exhaled breath. Int J Comput Mater Sci Eng. https://doi.org/10.1142/S2047684123500148
Yong Y, Cui H, Zhou Q, Su X, Kuang Y, Li X (2019) C2N monolayer as NH3 and NO sensors: A DFT study. Appl Surf Sci 487:488–495