Pub Date : 2021-06-28DOI: 10.4236/ojpc.2021.113007
Muhammad Hidhir Khawory, Mohd Ferdaues Mohd Subki, Mohd Anuar Shahudin, Nurul Afifah Hidayatul Saufi Sofian, Nur Hidayah Latif, N. Salin, Siti Zuraidah Mohamad Zobir, M. I. Noordin
Carica papaya leaf extracts from four different extraction methods (cold-water, hot-water, sonication and supercritical fluid), were characterized using physico-chemical analysis. Sonication extraction showed the highest percentage yield of crude extracts (6.76%) and the lowest from the supercritical fluid extraction (1.83%). The Infrared (IR) spectrum of cold-water extract demonstrated the most similarity of functional group to quercetin. Likewise, the thermal analysis indicated that cold-water extract gave a quite similar Endothermic peak to quercetin with the obtained value which was 137°C and onset value which was 118°C. The liquid chromatography (LC) profile indicated that only the cold-water extract exhibited 0.203 ppm of quercetin.
{"title":"Physico-Chemicals Characterization of Quercetin from the Carica papaya Leaves by Different Extraction Techniques","authors":"Muhammad Hidhir Khawory, Mohd Ferdaues Mohd Subki, Mohd Anuar Shahudin, Nurul Afifah Hidayatul Saufi Sofian, Nur Hidayah Latif, N. Salin, Siti Zuraidah Mohamad Zobir, M. I. Noordin","doi":"10.4236/ojpc.2021.113007","DOIUrl":"https://doi.org/10.4236/ojpc.2021.113007","url":null,"abstract":"Carica papaya leaf extracts from four different extraction \u0000methods (cold-water, hot-water, sonication and supercritical fluid), \u0000were characterized using physico-chemical analysis. Sonication extraction \u0000showed the highest percentage yield of crude extracts (6.76%) and the lowest \u0000from the supercritical fluid extraction (1.83%). The Infrared (IR) spectrum of \u0000cold-water extract demonstrated the most similarity of functional group to quercetin. Likewise, the \u0000thermal analysis indicated that cold-water extract gave a quite similar \u0000Endothermic peak to quercetin \u0000with the obtained value which was 137°C and onset \u0000value which was 118°C. The \u0000liquid chromatography (LC) profile indicated that only the cold-water extract \u0000exhibited 0.203 ppm of quercetin.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47752025","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}
Pub Date : 2021-06-28DOI: 10.4236/ojpc.2021.113010
S. Agarwal, D. Sharma
Density, viscosity and sound velocity of six binary liquid mixtures of methanol, ethanol, propanol, butanol, hexanol and octanol with 1,4-dioxane have been measured over the entire range of composition at temperature 303.15K. From the experimental densities, viscosities and sound velocity, the excess molar volume (VE), deviation in viscosity (Δη) and deviation in isentropic compressibility (ΔKS) have been calculated. The results have been used to discuss the nature and strength of intermolecular interactions in these mixtures.
{"title":"Ultrasonic, Volumetric and Isentropic Compressibility of Binary Mixtures of 1,4-Dioxane with Primary Alcohols at 303.15 K","authors":"S. Agarwal, D. Sharma","doi":"10.4236/ojpc.2021.113010","DOIUrl":"https://doi.org/10.4236/ojpc.2021.113010","url":null,"abstract":"Density, \u0000viscosity and sound velocity of six binary liquid mixtures of methanol, \u0000ethanol, propanol, butanol, hexanol and octanol with 1,4-dioxane have been \u0000measured over the entire range of composition at temperature 303.15K. From the experimental \u0000densities, viscosities and sound velocity, the excess molar volume (VE), deviation in viscosity \u0000(Δη) and deviation in isentropic \u0000compressibility (ΔKS) have \u0000been calculated. The results have been used to discuss the nature and strength \u0000of intermolecular interactions in these mixtures.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49091006","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}
Pub Date : 2021-06-28DOI: 10.4236/ojpc.2021.113009
Sufeng Wei, Xinming Hu, Xianglei Liu, Guoyong Wang
Nanocrystalline Cu-Ta alloy films were deposited on glass slides by magnetron sputtering. Microstructure characterization proved that most of the tantalum atoms are segregated in the grain boundaries. Nanoindentation creep measurements were performed on it to uncover the stability mechanism of grain boundary segregation on nanocrystalline materials. It is found that segregation can effectively slow down the creep strain rate and the grain boundary activities. The suppressed grain boundary activities endow the alloy with a stable microstructure during plastic deformation and annealing.
{"title":"Stabilization of Nanocrystalline Copper by Tantalum Grain Boundary Segregation","authors":"Sufeng Wei, Xinming Hu, Xianglei Liu, Guoyong Wang","doi":"10.4236/ojpc.2021.113009","DOIUrl":"https://doi.org/10.4236/ojpc.2021.113009","url":null,"abstract":"Nanocrystalline Cu-Ta alloy films were deposited on glass slides by \u0000magnetron sputtering. Microstructure characterization proved that most of the tantalum \u0000atoms are segregated in the grain boundaries. Nanoindentation creep \u0000measurements were performed on it to uncover the stability mechanism of grain \u0000boundary segregation on nanocrystalline materials. It is found that segregation \u0000can effectively slow down the creep strain rate and the grain boundary \u0000activities. The suppressed grain boundary activities endow the alloy with a \u0000stable microstructure during plastic deformation and annealing.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46004643","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}
Pub Date : 2021-03-25DOI: 10.4236/OJPC.2021.112002
Hebah Abdel-Wahab, J. Bozzelli
Structures and thermochemical properties of these species were determined by the gaussian M-062x/6-31 + g (d, p) calculation enthalpies of formation for 19 fluorinated ethanol and some radicals were calculated with a popular Ab initio and density functional theory methods: The gaussian M-062x/6-31 + g (d, p) via several series of isodesmic reactions. Entropies (S298°K in Cal·Mol-1 K-1) were estimated using the M-062x/6-31 + g (d, p) computed frequencies and geometries. Contributions of entropy, S298°K, and heat capacities, Cp(T) due to vibration, translation, and external rotation of the molecules were calculated based on the vibration frequencies and structures obtained from the M-062x/6-31 + g (d, p) Density Functional Method. Potential barriers are calculated using M-062x/6-31 + g (d, p) density functional method and are used to calculate rotor contributions to entropy and heat capacity using integration over energy levels of rotational potential. Rotational barriers were determined and hindered internal rotational contributions for S298° - 1500°, and Cp (T) were calculated using the rigid rotor harmonic oscillator approximation, with direct integration over energy levels of the intramolecular rotation potential energy curves. Thermochemical properties of fluorinated alcohols are needed for understanding their stability and reactions in the environment and in thermal process
采用高斯M-062x/6-31 + g (d, p)计算19种氟化乙醇的生成焓，确定了这些物质的结构和热化学性质，并采用流行的从头算和密度泛函理论方法计算了一些自由基:高斯M-062x/6-31 + g (d, p)通过一系列等速反应。利用M-062x/6-31 + g (d, p)计算频率和几何形状估计熵(S298°K in Cal·Mol-1 K-1)。基于M-062x/6-31 + g (d, p)密度泛函方法得到的振动频率和结构，计算了分子振动、平移和外旋对熵、S298°K和热容Cp(T)的贡献。利用M-062x/6-31 + g (d, p)密度泛函方法计算势垒，并利用旋转势的能级积分计算转子对熵和热容量的贡献。在S298°- 1500°范围内，确定了旋转势垒并阻碍了内部旋转贡献，使用刚性转子谐振子近似计算了Cp (T)，并对分子内旋转势能曲线的能级进行了直接积分。为了了解氟化醇在环境和热过程中的稳定性和反应，需要研究其热化学性质
{"title":"Heat Capacity and Bond Dissociation Energy Calculations of Some Fluorinated Ethanol’s and its Radicals: CH3-xCH2FxOH, CH3CH2-xFxOH","authors":"Hebah Abdel-Wahab, J. Bozzelli","doi":"10.4236/OJPC.2021.112002","DOIUrl":"https://doi.org/10.4236/OJPC.2021.112002","url":null,"abstract":"Structures and thermochemical properties of these \u0000species were determined by the gaussian M-062x/6-31 + g (d, p) calculation \u0000enthalpies of formation for 19 fluorinated ethanol and some radicals were \u0000calculated with a popular Ab initio and density functional theory methods: The gaussian \u0000M-062x/6-31 + g (d, p) via several series of isodesmic \u0000reactions. Entropies (S298°K in Cal·Mol-1 K-1) were estimated using the M-062x/6-31 + g (d, p) computed frequencies and geometries. \u0000Contributions of entropy, S298°K, and heat capacities, Cp(T) due to vibration, \u0000translation, and external rotation of the molecules were calculated based on \u0000the vibration frequencies and structures obtained from the M-062x/6-31 + g (d, p) Density Functional Method. Potential \u0000barriers are calculated using M-062x/6-31 + g (d, p) density functional method \u0000and are used to calculate rotor contributions to entropy and heat capacity using \u0000integration over energy levels of rotational potential. Rotational barriers \u0000were determined and hindered internal rotational contributions for S298° - 1500°, and Cp (T) were calculated using the rigid rotor harmonic \u0000oscillator approximation, with direct integration over energy levels of the \u0000intramolecular rotation potential energy curves. Thermochemical properties of \u0000fluorinated alcohols are needed for understanding their stability and reactions \u0000in the environment and in thermal process","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43149518","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}
Pub Date : 2021-03-25DOI: 10.4236/OJPC.2021.112003
G. Auvert
Dissociations in the gas phase of small molecules have been intensively studied and dissociation energies of various gases are available in reference works. Configurations of compounds before and after the dissociation are usually known, but local charges are not defined. Building on the even-odd rule, the topic of a series of previous articles by the same author, the objective of this paper is to show how it can be used to give electronic rules for dissociations in gases. To this end, a specific periodic table is created and used. The rules are applied to a selection of more than 30 common molecules, showing that the even-odd rule and its consequences are useful in explaining the phenomenon of dissociation in gases.
{"title":"First Step in Dissociation Process in the Gas Phase for Small Molecules with Neutral Atoms: Application with the Even-Odd Rule and a Specific Periodic Table for Organic and Inorganic Atoms","authors":"G. Auvert","doi":"10.4236/OJPC.2021.112003","DOIUrl":"https://doi.org/10.4236/OJPC.2021.112003","url":null,"abstract":"Dissociations in the gas phase of small molecules have been intensively \u0000studied and dissociation energies of various gases are available in reference \u0000works. Configurations of compounds before and after the dissociation are \u0000usually known, but local charges are not defined. Building on the even-odd rule, the \u0000topic of a series of previous articles by the same author, the objective of \u0000this paper is to show how it can be used to give electronic rules for \u0000dissociations in gases. To this end, a specific periodic table is created and \u0000used. The rules are applied to a selection of more than 30 common molecules, \u0000showing that the even-odd rule and its consequences are useful in explaining \u0000the phenomenon of dissociation in gases.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46412679","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}
Pub Date : 2021-03-25DOI: 10.4236/OJPC.2021.112005
D. Uriza-Prias, A. Méndez-Blas, J. Rivas-Silva
A redshift in the wavelength of excitation spectra is experimentally measured as a function of the concentration parameter for tryptophan solutions in water. To understand the microscopic causes of this behavior, theoretical calculations obtained from four model clusters are carried out: (Trp)1 - (H2O)9, (Trp)2 - (H2O)18, (Trp)3 - (H2O)27 and (Trp)4 - (H2O)36, where there are interactions among 1, 2, 3 and 4 molecules of tryptophan. According to the literature, each interaction occurred with nine molecules of water to stabilize its expected zwitterionic form. In these models, the molecules of tryptophan appear at an adjacent distance among them to generate an analogous behavior when there is an experimental increase in the concentration. It is evident that the distance between adjacent molecules of tryptophan decreases as their concentration increases. The optical properties of these clusters are obtained by studying the corresponding excited states and the molecular orbitals involved, showing charge transfers by using time-dependent density functional theory (TD-DFT) methods. The experimental spectroscopic data are obtained by using the clusters proposed, and good agreement is found by drawing a comparison with the theoretical data.
{"title":"Redshift of Excitation Wavelength Caused by the Concentration of L-Tryptophan in Water: A Theoretical and Experimental Study","authors":"D. Uriza-Prias, A. Méndez-Blas, J. Rivas-Silva","doi":"10.4236/OJPC.2021.112005","DOIUrl":"https://doi.org/10.4236/OJPC.2021.112005","url":null,"abstract":"A redshift in the wavelength of excitation spectra is experimentally \u0000measured as a function of the concentration parameter for tryptophan solutions \u0000in water. To understand the microscopic causes of this behavior, theoretical \u0000calculations obtained from four model clusters are carried out: (Trp)1 - (H2O)9, (Trp)2 - (H2O)18, (Trp)3 - (H2O)27 and (Trp)4 - (H2O)36, where there are interactions among 1, 2, 3 and 4 \u0000molecules of tryptophan. According to the literature, each interaction occurred \u0000with nine molecules of water to stabilize its expected zwitterionic form. In \u0000these models, the molecules of tryptophan appear at an adjacent distance among \u0000them to generate an analogous behavior when there is an experimental increase \u0000in the concentration. It is evident that the \u0000distance between adjacent molecules of tryptophan decreases as their \u0000concentration increases. The optical properties of these clusters are \u0000obtained by studying the corresponding excited states and the molecular \u0000orbitals involved, showing charge transfers by using time-dependent density \u0000functional theory (TD-DFT) methods. The experimental spectroscopic data are \u0000obtained by using the clusters proposed, and good agreement is found by drawing \u0000a comparison with the theoretical data.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42165584","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}
Pub Date : 2021-03-25DOI: 10.4236/OJPC.2021.112006
Norah S. Alsubaie, Rawan M. Alshamrani, D. Domyati, Nadiayh Alahmadi, F. Bannani
The potential of polyoxometalate ionic liquid POM-IL supported on low-cost and available eco-friendly Saudi raw bentonite in the adsorption of MB cationic dye was investigated. For this purpose, TOAx[α-XW11O39]@Bentonite (X = Si, P; TOA = TetraOctylAmmonium), namely SWB and PWB were prepared and characterized by IR, XRD, XRF, SEM, TEM and BET. Batch adsorption experiments showed that SWB and PWB have higher adsorption capacity than the raw bentonite with an enhancement of about 37% for SWB. The adsorption capacities of both SWB and PWB improved with increasing contact time and temperature and decreased with higher salt concentration in solution. The pH is shown to have insignificant effect on the adsorption of MB onto SWB and PWB. This result is quite meaningful in the adsorption process application since it makes pH complicated adjustment of the discharged contaminated water before treatment unnecessary. The Kinetic study expressed that the pseudo-second-order model described the adsorption process better than the pseudo first order. The experimental isotherm data were found to fit the Langmuir model compared to the Freundlich model with a maximum adsorption capacity 277.78 mg/g and 113.6 for PWB and SWB respectively. The thermodynamic parameters illustrated that the adsorption process was favorable, spontaneous and endothermic.
{"title":"Methylene Blue Dye Adsorption onto Polyoxometalate Ionic Liquid Supported on Bentonite: Kinetic, Equilibrium and Thermodynamic Studies","authors":"Norah S. Alsubaie, Rawan M. Alshamrani, D. Domyati, Nadiayh Alahmadi, F. Bannani","doi":"10.4236/OJPC.2021.112006","DOIUrl":"https://doi.org/10.4236/OJPC.2021.112006","url":null,"abstract":"The potential of polyoxometalate ionic liquid POM-IL supported on low-cost \u0000and available eco-friendly Saudi raw bentonite in the adsorption of MB cationic \u0000dye was investigated. For this purpose, TOAx[α-XW11O39]@Bentonite (X = Si, P; TOA = \u0000TetraOctylAmmonium), namely SWB and PWB were prepared and characterized by IR, \u0000XRD, XRF, \u0000SEM, TEM and BET. Batch adsorption experiments showed that SWB and PWB have \u0000higher adsorption capacity than the raw bentonite with an enhancement of about \u000037% for SWB. The adsorption capacities of both SWB and PWB improved with \u0000increasing contact time and temperature and decreased with higher salt \u0000concentration in solution. The pH is shown to have insignificant effect on the \u0000adsorption of MB onto SWB and PWB. This result is quite meaningful in the adsorption process application \u0000since it makes pH complicated adjustment of the discharged contaminated water \u0000before treatment unnecessary. The Kinetic study expressed that the pseudo-second-order \u0000model described the adsorption process better than the pseudo first order. The \u0000experimental isotherm data were found to fit the Langmuir model compared to the \u0000Freundlich model with a maximum adsorption capacity 277.78 mg/g and 113.6 for \u0000PWB and SWB respectively. The thermodynamic parameters illustrated that the \u0000adsorption process was favorable, spontaneous and endothermic.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49304402","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}
Pub Date : 2021-02-03DOI: 10.4236/OJPC.2021.111001
P. G. Papadopoulos, C. Koutitas, C. Karayannis, Panos D. Kiousis, Yannis N. Dimitropoulos
A simple rational model is proposed for discharge of batteries with aqueous electrolytes, based on Nernst equation. Details of electrode kinetics are not taken into account. Only a few overall parameters of the battery are considered. A simple algorithm, with variable time step-length Δt, is presented, for proposed model. The model is first applied to Daniel cell, in order to clarify concepts and principles of battery operation. It is found that initial pinching, in time-history curve of voltage E-t, is due to initial under-concentration of product ion. Then, model is applied to a lead-acid battery. In absence of an ion product, and in order to construct nominator of Nernst ratio, such an ion, with coefficient tending to zero, is assumed, thus yielding unity in nominator. Time-history curves of voltage, for various values of internal resistance, are compared with corresponding published experimental curves. Temperature effect on voltage-time curve is examined. Proposed model can be extended to other types of batteries, which can be considered as having aqueous electrolytes, too.
{"title":"Simple Rational Model for Discharge of Batteries with Aqueous Electrolytes, Based on Nernst Equation","authors":"P. G. Papadopoulos, C. Koutitas, C. Karayannis, Panos D. Kiousis, Yannis N. Dimitropoulos","doi":"10.4236/OJPC.2021.111001","DOIUrl":"https://doi.org/10.4236/OJPC.2021.111001","url":null,"abstract":"A simple rational model is proposed for discharge of batteries with aqueous \u0000electrolytes, based on Nernst equation. Details of electrode kinetics are not \u0000taken into account. Only a few overall parameters of the battery are \u0000considered. A simple algorithm, with variable time step-length Δt, is presented, for proposed model. The model is \u0000first applied to Daniel cell, in order to clarify concepts and principles of battery operation. It is \u0000found that initial pinching, in time-history curve of voltage E-t, is due to initial under-concentration \u0000of product ion. Then, model is applied to a lead-acid battery. In absence of an ion product, \u0000and in order to construct nominator of Nernst ratio, such an ion, with \u0000coefficient tending to zero, is assumed, thus yielding unity in nominator. \u0000Time-history curves of voltage, for various values of internal resistance, are \u0000compared with corresponding published experimental curves. Temperature effect \u0000on voltage-time curve is examined. Proposed model can be extended to other \u0000types of batteries, which can be considered as having aqueous electrolytes, \u0000too.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42789244","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}
Pub Date : 2021-01-01DOI: 10.4236/ojpc.2021.113008
Kahina Bounache, A. Boudjemaa, S. Boumaza, Mériem Haddad, Warda Tallas, A. Belhadi, M. Trari
{"title":"Visible Light Hydrogen Evolution over <i>α</i>-MoO</span><sub><span style=\"font-family:Verdana;\">3</span></sub><span style=\"font-family:Verdana;\"> and <i>α</i>-MoO</span><sub><span style=\"font-family:Verdana;\">3</span></sub><span style=\"font-family:Verdana;\">/ZnO Hetero-Junction","authors":"Kahina Bounache, A. Boudjemaa, S. Boumaza, Mériem Haddad, Warda Tallas, A. Belhadi, M. Trari","doi":"10.4236/ojpc.2021.113008","DOIUrl":"https://doi.org/10.4236/ojpc.2021.113008","url":null,"abstract":"","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70504319","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}
Pub Date : 2020-11-06DOI: 10.4236/ojpc.2020.104012
Balqees Suliman Alshareef
Significant interest has been focused on graphene materials for their unique properties as Hydrogen storage materials. The development of their abilities by modifying their configuration with doped or decorated transition metals was also of great interest. In this work, using the DFT/B3LYP/6-31G/LanL2DZ level of theory, graphene sheet (GS) as one of the materials of interest was doped with two transition metals, Osmium (Os) and Tungsten (W). Two active sites on the GS were tested (C4 and C16) resulted into adsorbed systems, H2@C4-GS and H2@C16-GS. C16 position showed the largest adsorption energy compared to that at C4. Therefore, C4 was replaced by the two metals and two adsorbed systems were formed: H2@Os-GS and H2@W-GS. The binding energy of H2@Os-GS was found to be greater than that of H2@W-GS.
{"title":"DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten","authors":"Balqees Suliman Alshareef","doi":"10.4236/ojpc.2020.104012","DOIUrl":"https://doi.org/10.4236/ojpc.2020.104012","url":null,"abstract":"Significant interest has been focused on graphene materials for their unique properties as Hydrogen storage materials. The development of their abilities by modifying their configuration with doped or decorated transition metals was also of great interest. In this work, using the DFT/B3LYP/6-31G/LanL2DZ level of theory, graphene sheet (GS) as one of the materials of interest was doped with two transition metals, Osmium (Os) and Tungsten (W). Two active sites on the GS were tested (C4 and C16) resulted into adsorbed systems, H2@C4-GS and H2@C16-GS. C16 position showed the largest adsorption energy compared to that at C4. Therefore, C4 was replaced by the two metals and two adsorbed systems were formed: H2@Os-GS and H2@W-GS. The binding energy of H2@Os-GS was found to be greater than that of H2@W-GS.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47607162","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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