The vast number of applications of transition metal oxide has prompted research in many advanced fields. NiO, which belongs to this category of application oriented research, is discussed in this article. It is confirmed from the XRD analysis that the nanoparticles are in pure phase with space group Fm3m. XRD plot of the intermediate product is also discussed. Average particle size and micro-strain is calculated using Williamson Hall (WH) plot and the results obtained are compared with that obtained from DebyeScherrer equation.
过渡金属氧化物的广泛应用促进了许多先进领域的研究。本文就属于这一面向应用的研究范畴的NiO进行了讨论。XRD分析证实纳米颗粒为纯相，空间基团为Fm3m。并对中间产物的XRD图进行了讨论。采用Williamson Hall (WH)图计算了平均粒径和微应变，并与DebyeScherrer方程进行了比较。
{"title":"NiO nanoparticles: Phase purification and strain analysis","authors":"Adiba, V. Pandey, S. Munjal, T. Ahmad","doi":"10.1063/5.0061305","DOIUrl":"https://doi.org/10.1063/5.0061305","url":null,"abstract":"The vast number of applications of transition metal oxide has prompted research in many advanced fields. NiO, which belongs to this category of application oriented research, is discussed in this article. It is confirmed from the XRD analysis that the nanoparticles are in pure phase with space group Fm3m. XRD plot of the intermediate product is also discussed. Average particle size and micro-strain is calculated using Williamson Hall (WH) plot and the results obtained are compared with that obtained from DebyeScherrer equation.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84201429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this computational investigation on 4-(2-Oxo-2H-benzo[h]chromen-4-ylmethoxy)benzaldehydebenzofuranderivative, the compound is initially optimized to get the clear structure,then it is used for further investigation. The highest occupied molecular orbitals, lowest unoccupied molecular orbitals, theoretical bandgap energy, electrostatic potential map such as total electron density and molecular electrostatic potential map were estimated at the ground state. From the molecular orbital structure, the HOMO value is found to be E=-7.119 eV and the LUMO value is found to be E= -4.999 eV, In view of that, bandgap energy is found to have 2.35 eV in the ground state. The electrostatic potential maps in both the cases revealed the compound showed the most electronegative site at oxygen attached group of the titled benzofuran derivative and showed nucleophilic site at 9C, 10C, 11C, 12C, 14C, 15C, and 18C atoms of the benzofuran derivative.
{"title":"Computational investigation on 4-(2-Oxo-2H-benzo[h] chromen-4-ylmethoxy)-benzaldehyde benzofuran coumarin derivative","authors":"Sucheta Mallikarjunaiah, Pramod Ajjampura Girish, Renuka Challakere Gurumurthy","doi":"10.1063/5.0060855","DOIUrl":"https://doi.org/10.1063/5.0060855","url":null,"abstract":"In this computational investigation on 4-(2-Oxo-2H-benzo[h]chromen-4-ylmethoxy)benzaldehydebenzofuranderivative, the compound is initially optimized to get the clear structure,then it is used for further investigation. The highest occupied molecular orbitals, lowest unoccupied molecular orbitals, theoretical bandgap energy, electrostatic potential map such as total electron density and molecular electrostatic potential map were estimated at the ground state. From the molecular orbital structure, the HOMO value is found to be E=-7.119 eV and the LUMO value is found to be E= -4.999 eV, In view of that, bandgap energy is found to have 2.35 eV in the ground state. The electrostatic potential maps in both the cases revealed the compound showed the most electronegative site at oxygen attached group of the titled benzofuran derivative and showed nucleophilic site at 9C, 10C, 11C, 12C, 14C, 15C, and 18C atoms of the benzofuran derivative.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"104 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88143036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Predictions on supramolecular interactions are helpful for the design of novel active pharmaceutical products. Thiophene based compounds along with various nitrogeneous bases are used in the preparation of such multi-component crystalline materials. Single crystals of 5-fluoro cytosinium 3-chlorothiophene -2carboxylate (compound I) and 5,5’Dimethyl -2,2’-bipyridinium thiophene -2,5dicarboxylatethiophene -2,5-dicarboxylic acid (2:2:1) (compound II) were synthesized and the supramolecular interactions stabilizing their crystal structures were investigated. R22(8) supramolecular heterosynthon was observed in (I). N-H...O, C-H...Cl, F...π and Cl...π interactions were mainly observed in supramolecular architecture of compound I. Fluorine involving interactions were observed in larger abundance and they are highly directional. N-H...O, O-H...O, C-H...O, C-H...π and π...π interactions stabilizes compound II. Compound II is an example of a structure with symmetric hydrogen bond. Thiophene 2, 5dicarboxylic acid coexisted in both neutral and mono-anionic form in compound II.
{"title":"Supramolecular architectures in salts of thiophene carboxylic acids with nitrogenous bases","authors":"O. Prajina, M. S. Babu, D. Geiger, P. T. Muthiah","doi":"10.1063/5.0060875","DOIUrl":"https://doi.org/10.1063/5.0060875","url":null,"abstract":"Predictions on supramolecular interactions are helpful for the design of novel active pharmaceutical products. Thiophene based compounds along with various nitrogeneous bases are used in the preparation of such multi-component crystalline materials. Single crystals of 5-fluoro cytosinium 3-chlorothiophene -2carboxylate (compound I) and 5,5’Dimethyl -2,2’-bipyridinium thiophene -2,5dicarboxylatethiophene -2,5-dicarboxylic acid (2:2:1) (compound II) were synthesized and the supramolecular interactions stabilizing their crystal structures were investigated. R22(8) supramolecular heterosynthon was observed in (I). N-H...O, C-H...Cl, F...π and Cl...π interactions were mainly observed in supramolecular architecture of compound I. Fluorine involving interactions were observed in larger abundance and they are highly directional. N-H...O, O-H...O, C-H...O, C-H...π and π...π interactions stabilizes compound II. Compound II is an example of a structure with symmetric hydrogen bond. Thiophene 2, 5dicarboxylic acid coexisted in both neutral and mono-anionic form in compound II.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86744313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Kundan Viliya, U. Sharma, S. S. Chauhan, J. Sharma, R. Rane, J. Ghosh, K. Guruprasad
Pre-sowing treatment of seeds to improve germination, growth and yield of crops has been in use in agriculture traditionally by physical and chemical treatments. In recent times, treatment of seeds with low magnetic fields has been shown to improve growth and yield of crop plants. Physical treatment of seeds with low magnetic field of 100 – 200 mT strength improves germination and early seedling growth of soybean and maize seeds. There have been several studies on the impact of plasma on the seeds since plasma treatment improves germination of seeds and subsequent growth of the seedlings. This has been observed in the seeds of wheat, soybean, clover, rye, barley, pea and lapin. After plasma treatment shoot weight increased by 30% in wheat under experimental conditions. The mechanism of plasma induced bio-stimulation of germination and growth of seeds is yet to be analyzed in detail. There are different methods to increase the germination and growth of seeds by plasma treatment like DC Glow discharge plasma, RF Glow discharge plasma, Dielectric Barrier Discharge plasma (DBD) and plasma activated water (PAW) .We at center of excellence for plasma research have developed a plasma glow discharge system for the Germination and Growth of seeds with glow discharge plasma treatment.
{"title":"Development of plasma system for the seeds treatment to improve germination and growth","authors":"Kundan Viliya, U. Sharma, S. S. Chauhan, J. Sharma, R. Rane, J. Ghosh, K. Guruprasad","doi":"10.1063/5.0061690","DOIUrl":"https://doi.org/10.1063/5.0061690","url":null,"abstract":"Pre-sowing treatment of seeds to improve germination, growth and yield of crops has been in use in agriculture traditionally by physical and chemical treatments. In recent times, treatment of seeds with low magnetic fields has been shown to improve growth and yield of crop plants. Physical treatment of seeds with low magnetic field of 100 – 200 mT strength improves germination and early seedling growth of soybean and maize seeds. There have been several studies on the impact of plasma on the seeds since plasma treatment improves germination of seeds and subsequent growth of the seedlings. This has been observed in the seeds of wheat, soybean, clover, rye, barley, pea and lapin. After plasma treatment shoot weight increased by 30% in wheat under experimental conditions. The mechanism of plasma induced bio-stimulation of germination and growth of seeds is yet to be analyzed in detail. There are different methods to increase the germination and growth of seeds by plasma treatment like DC Glow discharge plasma, RF Glow discharge plasma, Dielectric Barrier Discharge plasma (DBD) and plasma activated water (PAW) .We at center of excellence for plasma research have developed a plasma glow discharge system for the Germination and Growth of seeds with glow discharge plasma treatment.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"40 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82674693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nanocomposites are those materials which contain multiple domains with the combination of two or more different materials and possessing minimum one phase domain lying in the nanometer range (1nm-100nm). Nanocomposites materials possess so many novel and challenging properties. In present work, nanocomposites of tin oxide doped with nickel oxide were synthesized by simple chemical route method via co precipitation method. Various characterization techniques were employed to characterize the as-synthesized and calcined samples of Ni doped SnO2 nanostructured materials using diffraction by X-ray analysis, Fourier infrared spectroscopy (IR). The crystallite size of samples is determined by using Debye Scherer formulation and with considering the most intense peak. The FTIR spectrograph reveals that different peaks of metal oxides correspond to SnO2 and NiO were present in samples.
{"title":"To study the synthesis mechanism and structural properties of nickel doped SnO2 nanostructured materials with variation of dopant concentration","authors":"Sonia Arora, Rajesh Sharma","doi":"10.1063/5.0061696","DOIUrl":"https://doi.org/10.1063/5.0061696","url":null,"abstract":"Nanocomposites are those materials which contain multiple domains with the combination of two or more different materials and possessing minimum one phase domain lying in the nanometer range (1nm-100nm). Nanocomposites materials possess so many novel and challenging properties. In present work, nanocomposites of tin oxide doped with nickel oxide were synthesized by simple chemical route method via co precipitation method. Various characterization techniques were employed to characterize the as-synthesized and calcined samples of Ni doped SnO2 nanostructured materials using diffraction by X-ray analysis, Fourier infrared spectroscopy (IR). The crystallite size of samples is determined by using Debye Scherer formulation and with considering the most intense peak. The FTIR spectrograph reveals that different peaks of metal oxides correspond to SnO2 and NiO were present in samples.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"26 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90295259","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A series of poly p-PDA/SnO2 nanocomposites with different p-PDA: SnO2 ratios were prepared by ‘in-situ’ deposition oxidative polymerization of paraphenylenediammine hydrochloride using Hydrogen peroxide (H2O2) as oxidant.Our main focus of the work was to use chloro (glycinato)-(1, 10-phenanthroline) copper (II) monohydrate complex as a catalyst to improve the yield of the reaction and results were quite promising. Physicochemical characterization was done using spectroscopic techniques such as FT-IR, XRD, TGA, SEM and I-V techniques. XRD results are indicative of the crystalline structure with long-range ordering of the nanocomposies.TGA results confirms the increase in the thermal stability due to the incorporation of SnO2 nanoparticles. Conductivity values obtained from I-V measurements, confirms the suitability of the nanocomposites for the use in the field of optoelectronics.
{"title":"Synthesis and characterization of poly p-PDA/SnO2 nanocomposites using chloro (glycinato)-(1, 10-phenanthroline) copper (II) monohydrate complex","authors":"Bharat Nayak, S. Baruah, A. Puzari","doi":"10.1063/5.0061164","DOIUrl":"https://doi.org/10.1063/5.0061164","url":null,"abstract":"A series of poly p-PDA/SnO2 nanocomposites with different p-PDA: SnO2 ratios were prepared by ‘in-situ’ deposition oxidative polymerization of paraphenylenediammine hydrochloride using Hydrogen peroxide (H2O2) as oxidant.Our main focus of the work was to use chloro (glycinato)-(1, 10-phenanthroline) copper (II) monohydrate complex as a catalyst to improve the yield of the reaction and results were quite promising. Physicochemical characterization was done using spectroscopic techniques such as FT-IR, XRD, TGA, SEM and I-V techniques. XRD results are indicative of the crystalline structure with long-range ordering of the nanocomposies.TGA results confirms the increase in the thermal stability due to the incorporation of SnO2 nanoparticles. Conductivity values obtained from I-V measurements, confirms the suitability of the nanocomposites for the use in the field of optoelectronics.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91044369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this paper, we have designed a twodimensional (2D) photonic crystal structure using chalcogenide glass for band pass filter application. A two dimensional square lattice structure is taken with chalcogenide rods in air. The filter is formed by creating two linear waveguides on both side of a point defect. The resonant mode is then coupled between the waveguide and point defect, which allows the requisite frequencies to pass. The effect of size of defect on the transmission and electric field distribution is also studied.
{"title":"Design of a two-dimensional chalcogenide photonic crystal for application as a band pass filter","authors":"Rajpal Singh, A. Bhargava","doi":"10.1063/5.0060901","DOIUrl":"https://doi.org/10.1063/5.0060901","url":null,"abstract":"In this paper, we have designed a twodimensional (2D) photonic crystal structure using chalcogenide glass for band pass filter application. A two dimensional square lattice structure is taken with chalcogenide rods in air. The filter is formed by creating two linear waveguides on both side of a point defect. The resonant mode is then coupled between the waveguide and point defect, which allows the requisite frequencies to pass. The effect of size of defect on the transmission and electric field distribution is also studied.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"156 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76091266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In view of the growing demand to the additives, we promote the compound formation of Ni0.7Zn0.3Fe2O4 loaded with 0.6wt%V2O5 by ceramic technique. The structural analysis and magnetic were determined by diverse characterization techniques. The phase formation and purity over the addition of V2O5 was identified by XRD pattern. In IR studied, the functional group scrutiny of Ni0.7Zn0.3Fe2O4+0.6wt%V2O5 was examined by locating the intrinsic vibrational bands and confirmed the phase formation. The lattice constant (a) and x-ray density (dx) were calculated from the post-examination of XRD data. We noted an inflation in the Saturation magnetization (Ms), Remanence magnetization (Mr) and magneton number (nB) of Ni0.7Zn0.3Fe2O4+0.6wt%V2O5 as a principle cause of V2O5 loading. Admitting that, the rate of coercivity (Hc) was drastically declined suggesting the alternated magnetic parameters. This inspection was focused on the characteristic ramification of additive 0.6wt%V2O5 on physical properties of Ni0.7Zn0.3Fe2O4 ferrite.
{"title":"X-ray diffraction, infra-red spectroscopy and magnetic properties of Ni0.7Zn0.3Fe2O4+0.6wt%V2O5 prepared via ceramic method","authors":"M. S. Patil","doi":"10.1063/5.0061108","DOIUrl":"https://doi.org/10.1063/5.0061108","url":null,"abstract":"In view of the growing demand to the additives, we promote the compound formation of Ni0.7Zn0.3Fe2O4 loaded with 0.6wt%V2O5 by ceramic technique. The structural analysis and magnetic were determined by diverse characterization techniques. The phase formation and purity over the addition of V2O5 was identified by XRD pattern. In IR studied, the functional group scrutiny of Ni0.7Zn0.3Fe2O4+0.6wt%V2O5 was examined by locating the intrinsic vibrational bands and confirmed the phase formation. The lattice constant (a) and x-ray density (dx) were calculated from the post-examination of XRD data. We noted an inflation in the Saturation magnetization (Ms), Remanence magnetization (Mr) and magneton number (nB) of Ni0.7Zn0.3Fe2O4+0.6wt%V2O5 as a principle cause of V2O5 loading. Admitting that, the rate of coercivity (Hc) was drastically declined suggesting the alternated magnetic parameters. This inspection was focused on the characteristic ramification of additive 0.6wt%V2O5 on physical properties of Ni0.7Zn0.3Fe2O4 ferrite.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76619905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We have fabricated and characterized niobium film based superconducting weak link (WL) devices and micron-size superconducting quantum interference devices (μ-SQUIDs) with superconducting WLs as Josephson Junctions. Here we discuss the effect of WL width on the hysteresis and crossover temperature (Th) while keeping the other dimensions fixed. We find that the critical current reduces linearly with the width and thus Th reduces with decreasing width. This makes some of the devices non-hysteretic down to 1.3K.We also discuss the observed excess current in the current-voltage characteristics of these devices, in terms of Andreev reflection.
{"title":"Effect of constriction width on hysteresis in superconducting weak links and micro-SQUIDs","authors":"N. Kumar, Bharat K. Gupta, Anjan K. Gupta","doi":"10.1063/5.0062494","DOIUrl":"https://doi.org/10.1063/5.0062494","url":null,"abstract":"We have fabricated and characterized niobium film based superconducting weak link (WL) devices and micron-size superconducting quantum interference devices (μ-SQUIDs) with superconducting WLs as Josephson Junctions. Here we discuss the effect of WL width on the hysteresis and crossover temperature (Th) while keeping the other dimensions fixed. We find that the critical current reduces linearly with the width and thus Th reduces with decreasing width. This makes some of the devices non-hysteretic down to 1.3K.We also discuss the observed excess current in the current-voltage characteristics of these devices, in terms of Andreev reflection.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"40 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77021001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abstract. The development of highly efficient electrode materials for the electro-catalytic oxidation of phenol from waste-water is a primary goal of environmental protection. In the present work, we have studied different metal sulphides (CoS, FeS, NiS, CuS) for phenol degradation. Using the density functional theory (DFT) based approach, we have studied the performance of these metal-sulphides for the electro-Fenton like processes and argue that NiS to be the best candidate, as seen in the recent experiment. From the calculated adsorption energies and activation barriers for the desorption of various important intermediates such as H2O2, OH, 2OH etc., the Bader surface charges that can be directly related to Lewis acidic behaviour, we conclude that NiS shows the optimal catalytic behavior required for the degradation of phenols.
{"title":"Highly efficient degradation of phenol via metal sulphides","authors":"U. Kumar, S. Bhattacharjee, Seung-Cheol Lee","doi":"10.1063/5.0064362","DOIUrl":"https://doi.org/10.1063/5.0064362","url":null,"abstract":"Abstract. The development of highly efficient electrode materials for the electro-catalytic oxidation of phenol from waste-water is a primary goal of environmental protection. In the present work, we have studied different metal sulphides (CoS, FeS, NiS, CuS) for phenol degradation. Using the density functional theory (DFT) based approach, we have studied the performance of these metal-sulphides for the electro-Fenton like processes and argue that NiS to be the best candidate, as seen in the recent experiment. From the calculated adsorption energies and activation barriers for the desorption of various important intermediates such as H2O2, OH, 2OH etc., the Bader surface charges that can be directly related to Lewis acidic behaviour, we conclude that NiS shows the optimal catalytic behavior required for the degradation of phenols.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"52 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75362044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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