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Chemical Physics Letters
North-Holland Publishing Co.
Chemical Physics Letters

North-Holland Publishing Co.

0009-2614

Chemical Physics Letters/Journal Chemical Physics LettersSCICCRISTPEIAHCI
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    Hybrid DFT small-cluster model of CO oxidation on CeO2/(110)

    Bjerregaard, Joachim D.Mikkelsen, Kurt V. S.Johnson, Matthew
    6页
    查看更多>>摘要：Only a few studies have examined oxidation of CO on pure CeO2. Here we describe reaction on the (110) surface of CeO2 with DFT and B3LYP calculations of small clusters, Ce5O12 and Ce6O12. We identified a weak adsorption site (0.21 eV) on top of a cerium atom and a strong site (2.31 eV) binding two oxygens to form a carbonate species. These energies are in accord with previous reports including GGA + U. Increasing the cluster size from Ce5O12 and Ce6O12 to Ce9O12 had no significant effect on the outcome. In addition a Mars-van Krevelen type reaction cycle is investigated involving the reaction of CO with a surface oxygen. A secondary pathway was discovered forming a very stable carbonate species, with the reversible reaction having a high activation barrier. This study is the first to find evidence of an activation barrier for the formation of a carbonate species as an alternative pathway to the desorption of CO2 on CeO2/(110), which would otherwise block the surface activity. We find the approach of modelling catalyst activity using a reduced cluster of atoms is accurate, flexible and advantageous.
      原文链接:
    • NSTL
    • Elsevier

    Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT approach

    Kher, Rasheed AhmadAkram, Sahar JavaidEl-Badry, Yaser A.Saeed, Muhammad Umar...
    15页
    查看更多>>摘要：In this study, five novel push-pull acceptor molecules with A-B-D-B-A arrangement have been formulated in the quest to boost the organic solar cells (OSCs), with respect to their electrical, optical, and chemical characteristics. Substitution of end-capped acceptor moieties in non-fullerene materials is an effective approach of molecular modeling, which finely tunes the optoelectronic attributes of OSCs. The recently altered molecules (Y1-Y5) were flanked with different electron withdrawing units carrying indacenodithiophene (IDT) as the central electron donating core. The density functional theory (DFT) and time-dependent density functional theory (TD-DFT) analysis were executed at B3LYP functional with 6-31G (d,p) basis set to investigate the geometrical as well as optical parameters such as quantum mechanical descriptors, light harvesting efficiency, ionization potential energy, absorption properties, electron affinity, dipole moment, molecular electrostatic potential, transition density matrix, the density of states, and reorganization energies. All of these studied molecules revealed greater electronic transitions, superior optical properties, fast charge mobilities, and better solubility in the polar solvent when compared to the reference molecule. Amongst all these derived molecules, Y1 emerged as a distinctive candidate, exhibiting the highest maximum absorption wavelength (884 nm) in chloroform along with the smallest energy gap (1.72 eV) as well as the lowest optical gap (1.40 eV). Moreover, it has the highest electron affinity and ionization potential energy, least interaction coefficient, exciton binding energy, and reorganization energy (lambda(e) = 0.00340 eV), which can be ascribed to its potent electron withdrawing moieties, which intensifies the transfer of charge between the donor and acceptor units within a molecule. We expect these modifications in the terminal groups around the central core to provide strong theoretical strategies to construct and amplify the photovoltaic parameters of OSCs in the future.
      原文链接:
    • NSTL
    • Elsevier

    Spin current in chemical reactions

    Hanasaki, KotaTakatsuka, Kazuo
    7页
    查看更多>>摘要：Development in attosecond technologies has been realizing real-time control of electronic dynamics. As a useful means for real-time monitoring of radical bond-rearrangement reactions, we introduce spin flux to track the dynamics of spin density in them. As an illustrative example, we show the spin flux in the course of the basic radical reaction H. + H-2. It is demonstrated that spin flux induces spin-polarization in the molecular target (H-2) to weaken the covalent bond, thus leading to possible bond cleavage. The mechanism shown here is in harmony with the three-stage mechanism in radical reactions by Nagase et al.& nbsp;
      原文链接:
    • NSTL
    • Elsevier

    Gaseous mercury capture using iodine-modified carbon nitride derived from guanidine hydrochloride

    Yang, LingtaoWu, JiangLiu, Dongjing
    8页
    查看更多>>摘要：Here, an inexpensive, widely available, and environmentally benign precursor, guanidine hydrochloride, has been employed for the synthesis of graphitic carbon nitride and applied for elemental mercury adsorption. The GH600 attained via polycondensation of guanidine hydrochloride at 600 degrees C displays good mercury capture ability probably owing to its bigger BET surface area and the presence of chemisorbed oxygen species. The mercury removal performance of GH600 can be profoundly reinforced by modifying with a small amount of potassium iodide. The acidic gas components, such as NO and SO2, present almost no impact on the Hg0 removal ability of KI-loaded GH600.
      原文链接:
    • NSTL
    • Elsevier

    Chemical analysis from a distance: Spatially resolved, remote sensing using backward transient absorption

    Xu, XuanRudakov, FedorWeber, Peter M.
    6页
    查看更多>>摘要：ABSTR A C T Identification of chemical species from a distance is achieved with backward transient absorption spectroscopy. The experiments employ UV excitation followed by a Rydberg-Rydberg transition that gives the method its inherent molecule-specificity. Using three similar amines, we demonstrate that backward transient absorption spectroscopy can identify closely related compounds. The distance of the vapors is measured independently with a sub-millimeter spatial resolution, limited by the duration of the laser pulses and the signal level. The combi-nation of high sensitivity and excellent spatial resolution makes backward transient absorption spectroscopy an excellent choice for applications where chemical structures can be identified from a distance.
      原文链接:
    • NSTL
    • Elsevier

    Rubidium chloride doped magnesium oxide nanomaterial by using green synthesis and its characterization

    Suba, A.Selvarajan, P.Devadasan, J. Jebaraj
    8页
    查看更多>>摘要：The aim of the research is to look at how to characterise Rubidium chloride (RbCl) doped magnesium oxide (MgO) nanoparticles synthesized from grape juice. Rubidium chloride is an excellent water soluble crystalline rubidium source and it is used as the dopant in this work. Green synthesis is used for the first time to prepare RbCl doped magnesium oxide nanoparticles. Powder XRD, Fourier Transform Infra red (FTIR), EDAX, photoluminescence, SEM, TEM, and antibacterial activity studies were used to evaluate RbCl doped MgO nano particles. According to powder XRD measurements, the average particle size was 14.28 nm, which was validated by TEM analysis. The purpose of the FTIR research was to figure out how functional groups are generated in the material. The EDAX studies revealed that the sample contained elements such as Rb, Cl, Mg, and O. Photoluminescence (PL) emission spectrum was recorded and analysed. It is observed that yellow colour emission in PL spectrum is due to presence rubidium as the dopant in MgO nanomaterial. The morphology of the synthesised RbCl doped MgO nanoparticles was confirmed by SEM studies. The zone of inhibition area and antibactierial activity of the prepared sample was also analysed.
      原文链接:
    • NSTL
    • Elsevier

    Stability of hydrogenated silica glass and desorption kinetics of molecular hydrogen

    Meletov, K. P.Efimchenko, V. S.
    4页
    查看更多>>摘要：The stability of saturated solid solutions of molecular hydrogen in silica glass was examined in the temperature range 85 divided by 175 K by Raman spectroscopy. The kinetics of hydrogen desorption was studied in-situ by tracking time-dependent changes in the intensities of hydrogen rotational modes at an elevated temperature. The heating results in an exponential decrease in the hydrogen content with a temperature dependent time constant. The data at different temperatures are well described by the Arrhenius formula showing the activation character of desorption with the activation energy E-A = (0.16 +/- 0.01) eV and time constant A = (0.027 +/- 0.003) sec.
      原文链接:
    • NSTL
    • Elsevier

    Analytical solution for temperature equation of a fin problem with variable temperature-dependent thermal properties: Application of LSM and DTM-Pade approximant

    Alhejaili, WeaamKumar, R. S. VarunEl-Zahar, Essam RoshdySowmya, G....
    11页
    查看更多>>摘要：Temperature variation through a longitudinal fin with linear and nonlinear temperature-dependent thermal conductivities and heat transfer coefficient, subject to radiative heat flux and convective heat transport is explained in the present examination. For the radiative heat flux, the Rosseland approximation is incorporated and convection mode of energy transmission is accounted on the fin's surface. The associated physical problem is developed in such a manner that the steady-state heat transmission problem is governed with the help of dimensionless variables signified by a second order differential equation (ODE). To solve this equation, an analytical approach, DTM-Pade, and the LSM are implemented. Moreover, the consequence of a few non-dimensional factors on the temperature field are depicted graphically. The investigation's main findings illustrate that a significant decline in the thermal field is caused by an increment in the convection and the radiation mechanism. The internal development of heat affects the thermal distribution in the fin.
      原文链接:
    • NSTL
    • Elsevier

    Real-time detection of methyl salicylate vapor using reduced graphene oxide and poly (diallyldimethylammonium chloride) complex

    Jung, HanyungPark, Jinhyuk
    6页
    查看更多>>摘要：We report the detection of methyl salicylate (MeSA) vapor with reduced graphene oxide (rGO) and a poly (diallyldimethylammonium chloride) (PDADMAC) complex. The complex was based on a graphene oxide aqueous solution where PDADMAC was dispersed and dried via photo-thermal reduction through laser irradi-ation to form the rGO-PDADMAC complex as a sensing matrix with a higher affinity to the target analyte, MeSA vapor. The sensor based on the rGO-PDADMAC complex was used to measure the change in resistance in real time. The rGO-PDADMAC sensor detected 11% resistance variation induced by 14.5-ppmv MeSA vapor over 540 s, while the pristine rGO sensor indicated only 1.2% resistance variation.
      原文链接:
    • NSTL
    • Elsevier

    Molecular dynamics study of quercetin families and its derivative compounds from Carica papaya leaf as breast cancer inhibitors

    Maran, MageshwaranGangadharan, SanjayEmerson, Isaac Arnold
    10页
    查看更多>>摘要：Breast cancer is one of the deadliest cancers, with significant mortality rates among females worldwide. Several studies provide the druggable targets for breast cancer, including ER alpha, HER2, FGRF1, VEGFR2, and COX2. The objective is to evaluate the inhibitory properties of flavonoids from Carica papaya leaf against molecular targets using an in-silico approach. Among these derivatives, quercetin was revealed to have a higher binding affinity. In addition, results found that the quercetin-COX2 complex exhibited the highest binding affinity and structural stability. These findings may provide a preliminary step for developing anti-breast cancer agents from natural compounds.
      原文链接:
    • NSTL
    • Elsevier