Adsorption studies of 2,3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study

Gierczynski, 2011, Aroma perception in dairy products: the roles of texture, aroma release and consumer physiology. A review, Flavour Fragr. J., 26, 141, 10.1002/ffj.2036 Pan, 2014, Volatile organic compounds profile during milk fermentation by Lactobacillus pentosus and correlations between volatiles flavor and carbohydrate metabolism, J. Dairy Sci., 97, 624, 10.3168/jds.2013-7131 Shibamoto, 2014, Diacetyl: occurrence, analysis, and toxicity, J. Agric. Food Chem., 62, 4048, 10.1021/jf500615u Bjeldanes, 1979, Mutagenicity of 1,2-dicarbonyl compounds: Maltol, kojic acid, diacetyl and related substances, Mutation Res./Genetic Toxicol., 67, 367, 10.1016/0165-1218(79)90034-X Whittaker, 2008, Evaluation of the butter flavoring chemical diacetyl and a fluorochemical paper additive for mutagenicity and toxicity using the mammalian cell gene mutation assay in L5178Y mouse lymphoma cells, Food Chem. Toxico., 46, 2928, 10.1016/j.fct.2008.06.001 More, 2012, The butter flavorant, diacetyl, exacerbates β-amyloid cytotoxicity, Chem. Res. Toxicol., 25, 2083, 10.1021/tx3001016 Anderson, 2010, Evaluation of dicarbonyls generated in a simulated indoor air environment using an in vitro exposure system, Toxicol. Sci., 115, 453, 10.1093/toxsci/kfq067 Ryssel, 2009, The antimicrobial effect of acetic acid—An alternative to common local antiseptics?, Burns., 35, 695, 10.1016/j.burns.2008.11.009 Hugenholtz, 2000, Lactococcus lactis as a cell factory for high-level diacetyl production, Appl Environ Microbiol., 66, 4112, 10.1128/AEM.66.9.4112-4114.2000 Lee, 2014, 1233 Zeppa, 2001, Determination of organic acids, sugars, diacetyl, and acetoin in cheese by high-performance liquid chromatography, J. Agric. Food Chem., 49, 2722, 10.1021/jf0009403 Cerdà, 2014, 125 Santos, 2013, Chromatographic analysis of methylglyoxal and other α-dicarbonyls using gas-diffusion microextraction, Analyst, 138, 7233, 10.1039/c3an00766a Rodrigues, 2002, Automatic flow system with voltammetric detection for diacetyl monitoring during brewing process, J. Agric. Food Chem., 50, 3647, 10.1021/jf011625z Li, 2009, A fluorescent probe for diacetyl detection, J. Fluoresc., 19, 601, 10.1007/s10895-008-0450-y Marri, 2017, An enzyme-linked immunosorbent assay for the detection of diacetyl (2,3-butanedione), Anal. Biochem., 535, 12, 10.1016/j.ab.2017.07.021 Shibamoto, 1978, Formation of heterocyclic compounds from the reaction of L-rhamnose with ammonia, J. Agric. Food Chem., 26, 183, 10.1021/jf60215a076 Chung, 2000, Volatile flavor components in red fermented soybean (Glycinemax) Curds, J. Agric. Food Chem., 48, 1803, 10.1021/jf991272s Shumeiko, 2021, A nanoscale optical biosensor based on peptide encapsulated SWCNTs for detection of acetic acid in the gaseous phase, Sens. Actuators, B., 327, 128832, 10.1016/j.snb.2020.128832 Pineau, 2021, Y-doped ZnO films for acetic acid sensing down to ppb at high humidity, Sens. Actuators, B., 327, 128843, 10.1016/j.snb.2020.128843 Dhanabalan, 2017, Emerging trends in phosphorene fabrication towards next generation devices, Adv. Sci., 4, 1600305, 10.1002/advs.201600305 Xing, 2019, Two-dimensional pnictogens, their chemistry and applications, FlatChem, 13, 8, 10.1016/j.flatc.2018.12.002 Li, 2020, 2D material chemistry: graphdiyne-based biochemical sensing, Chem. Res. Chin. Univ., 36, 622, 10.1007/s40242-020-0181-4 Huang, 2020, Structures, properties and application of 2D monoelemental materials (Xenes) as graphene analogues under defect engineering, Nano Today., 35, 100906, 10.1016/j.nantod.2020.100906 Xiong, 2020, Research progress on the preparations, characterizations and applications of large scale 2D transition metal dichalcogenides films, FlatChem, 21, 100161, 10.1016/j.flatc.2020.100161 Kong, 2016, Black phosphorus as broadband saturable absorber for pulsed lasers from 1μm to 2.7μm wavelength, Laser Phys. Lett., 13, 045801, 10.1088/1612-2011/13/4/045801 J. Miao, L. Zhang, C. Wang, Black phosphorus electronic and optoelectronic devices, 2D Mater. 6 (2019) 032003. 10.1088/2053-1583/ab1ebd. Bhuvaneswari, 2020, Molecular adsorption studies of diethyl sulfide and ethyl methyl sulfide vapors on ζ-phosphorene nanoribbon – a first-principles insight, Appl. Surf. Sci., 534, 147597, 10.1016/j.apsusc.2020.147597 Nagarajan, 2021, Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: a first-principles insight, Comput. Theor. Chem., 1203, 113347, 10.1016/j.comptc.2021.113347 Saravanan, 2021, Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – a first-principles insight, J. Mol. Graphics Modell., 107, 107971, 10.1016/j.jmgm.2021.107971 Nagarajan, 2021, Interaction of propionate and ethylamine on kagome phosphorene nanoribbons – a DFT study, Chem. Phys., 549, 111276, 10.1016/j.chemphys.2021.111276 Jyothi, 2021, Interaction studies of dichlobenil and isoproturon on square-octagon phosphorene nanotube based on DFT frame work, Chem. Phys. Lett., 778, 138773, 10.1016/j.cplett.2021.138773 Bhuvaneswari, 2021, Molecular interaction of oxytetracycline and sulfapyridine on blue phosphorene nanotubes: a first-principles insight, Phys. Lett. A, 394, 127198, 10.1016/j.physleta.2021.127198 Smidstrup, 2019, QuantumATK: an integrated platform of electronic and atomic-scale modelling tools, J. Phys.: Condens. Matter., 32, 015901 Perdew, 1996, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B., 54, 16533, 10.1103/PhysRevB.54.16533 Perdew, 1992, Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B, 46, 6671, 10.1103/PhysRevB.46.6671 Jyothi, 2021, Interaction studies of benzene and phenol on novel 4–8 arsenene nanotubes – a DFT insight, Comput. Theor. Chem., 1204, 113381, 10.1016/j.comptc.2021.113381 Nagarajan, 2021, Sorption studies and removal of chlortetracycline and oxytetracycline using theta phosphorene nanoribbon – A DFT outlook, J. Mol. Liq., 117070 Wu, 2015, Nine new phosphorene polymorphs with non-honeycomb structures: a much extended family, Nano Lett., 15, 3557, 10.1021/acs.nanolett.5b01041 Srivastava, 1987, The theory of the cohesive energies of solids, Adv. Phys., 36, 463, 10.1080/00018738700101042 Chen, 2016, Investigation of mechanical properties and thermal stability of the thinnest tungsten nanowire by density functional theory, RSC Adv., 6, 1158, 10.1039/C5RA16229G Guan, 2014, Phase coexistence and metal-insulator transition in few-layer phosphorene: a computational study, Phys. Rev. Lett., 113, 10.1103/PhysRevLett.113.046804 Xiao, 2015, Theoretical predictions on the electronic structure and charge carrier mobility in 2D Phosphorus sheets, Sci. Rep., 5, 10.1038/srep09961 Zhang, 2017, Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study, Sci. Rep., 7 Khan, 2020, High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study, J. Mol. Graphics Modell., 100, 107658, 10.1016/j.jmgm.2020.107658 Jadoon, 2021, Adsorption mechanism of p- aminophenol over silver-graphene composite: a first principles study, J. Mol. Liq., 341, 117415, 10.1016/j.molliq.2021.117415 Jadoon, 2020, Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol, J. Mol. Liq., 306, 112878, 10.1016/j.molliq.2020.112878 Cui, 2020, Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: a first-principles study, Appl. Surf. Sci., 513, 145863, 10.1016/j.apsusc.2020.145863 Nagarajan, 2021, Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet – a first-principles analysis, Mol. Phys., 119, e1936248, 10.1080/00268976.2021.1936248 Ma, 2016, The adsorption of CO and NO on the MoS2 monolayer doped with Au, Pt, Pd, or Ni: a first-principles study, Appl. Surf. Sci., 383, 98, 10.1016/j.apsusc.2016.04.171 Cui, 2018, Adsorption mechanism of SF6 decomposed species on pyridine-like PtN3 embedded CNT: A DFT study, Appl. Surf. Sci., 447, 594, 10.1016/j.apsusc.2018.03.232 Ma, 2016, Modulating electronic, magnetic and chemical properties of MoS2 monolayer sheets by substitutional doping with transition metals, Appl. Surf. Sci., 364, 181, 10.1016/j.apsusc.2015.12.142 Ma, 2021, Electrocatalytic nitrogen reduction on the transition-metal dimer anchored N-doped graphene: performance prediction and synergetic effect, Phys. Chem. Chem. Phys., 23, 4018, 10.1039/D0CP04843G Ma, 2017, First-principles study of the small molecule adsorption on the InSe monolayer, Appl. Surf. Sci., 426, 244, 10.1016/j.apsusc.2017.07.198 Saedi, 2020, Determination of H2S, COS, CS2 and SO2 by an aluminium nitride nanocluster: DFT studies, Mol. Phys., 118, e1658909, 10.1080/00268976.2019.1658909 Yao, 2017, Adsorption mechanisms of typical carbonyl-containing volatile organic compounds on anatase TiO2 (001) surface: a DFT Investigation, J. Phys. Chem. C., 121, 13717, 10.1021/acs.jpcc.7b02964 Liu, 2012, First-principles study of formaldehyde adsorption on TiO2 rutile (110) and anatase (001) surfaces, J. Phys. Chem. C, 116, 8044, 10.1021/jp210465u Gong, 2006, Density functional theory study of formic acid adsorption on anatase TiO2(001): geometries, energetics, and effects of coverage, hydration, and reconstruction, J. Phys. Chem. B., 110, 2804, 10.1021/jp056572t Muñoz, 2021, Effect of homonuclear boron bonds in the adsorption of DNA nucleobases on boron nitride nanosheets, J. Mol. Liq., 322, 114951, 10.1016/j.molliq.2020.114951 Bhuvaneswari, 2021, Chemiresistive β-Tellurene nanosheets for detecting 2-Butanone and 2-Pentanone - a first-principles study, Mater. Today Commun., 26, 101758, 10.1016/j.mtcomm.2020.101758 Escobar, 2019, Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: a DFT study, J. Mol. Graphics Modell., 86, 27, 10.1016/j.jmgm.2018.10.003 Cui, 2019, First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger, Appl. Surf. Sci., 494, 859, 10.1016/j.apsusc.2019.07.218 Ma, 2016, Formaldehyde molecule adsorption on the doped monolayer MoS2: a first-principles study, Appl. Surf. Sci., 371, 180, 10.1016/j.apsusc.2016.02.230 Bhuvaneswari, 2021, Red tricycle phosphorene nanoribbon as a removing medium of sulfadiazine and sulfamethoxazole molecules based on first-principles studies, J. Mol. Liq., 336, 116294, 10.1016/j.molliq.2021.116294 Ghambarian, 2020, Phosphorene defects for high-quality detection of nitric oxide and carbon monoxide: a periodic density functional study, Chem. Eng. J., 396, 125247, 10.1016/j.cej.2020.125247 Ghashghaee, 2020, Theoretical insights into hydrogen sensing capabilities of black phosphorene modified through ZnO doping and decoration, Int. J. Hydrogen Energy, 45, 16918, 10.1016/j.ijhydene.2020.04.138 Kaloni, 2014, Tuning the structural, electronic, and magnetic properties of germanene by the adsorption of 3d transition metal atoms, J. Phys. Chem. C, 118, 25200, 10.1021/jp5058644 Zhou, 2020, The influence of dopants on aW-phase antimonene: theoretical investigations, RSC Adv., 10, 6973, 10.1039/C9RA10772J Nagarajan, 2021, Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – a DFT insight, Comput. Theor. Chem., 1205, 113426, 10.1016/j.comptc.2021.113426 J. Princy Maria, V. Nagarajan, R. Chandiramouli, First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules, Comput. Theor. Chem. 1201 (2021) 113256. 10.1016/j.comptc.2021.113256. Zhou, 2020, Influence of defects and dopants on the sensitivity of arsenene towards HCN, Appl. Surf. Sci., 506, 144936, 10.1016/j.apsusc.2019.144936 Li, 2020, Two-dimensional porous transition metal organic framework materials with strongly anchoring ability as lithium-sulfur cathode, Energy Storage Mater., 25, 866, 10.1016/j.ensm.2019.09.003