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Zinc-Porphyrin Based Dyes for Dye-Sensitized Solar Cells
Karthikeyan, S.,Lee, Jin Yong American Chemical Society 2013 The journal of physical chemistry. A, Molecules, s Vol.117 No.42
<P>We have designed seven efficient sensitizers based on the zinc-porphyrin structure for dye sensitized solar cells (DSSCs). The geometries, electronic properties, light harvesting efficiency (LHE), and electronic absorption spectra of these sensitizers are studied using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. We found that the designed sensitizers have smaller HOMO–LUMO energy with broadened and red-shifted absorption bands (300–1100 nm) having high molar extinction coefficient compared to the so far known best sensitizer (YD2-o-C8). The position of HOMO–LUMO energy level of these sensitizers ensures a positive effect on the process of electron injection and dye regeneration. Our theoretical calculations reveal that the new sensitizer can be used as a potential sensitizer for DSSCs compared to YD2-o-C8.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2013/jpcafh.2013.117.issue-42/jp408473k/production/images/medium/jp-2013-08473k_0006.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/jp408473k'>ACS Electronic Supporting Info</A></P>
Karthikeyan, K.,Kannan, S.,Baskar, S.,Thangaraj, C. The Korean Institute of Electrical Engineers 2013 Journal of Electrical Engineering & Technology Vol.8 No.4
Generation Expansion Planning (GEP) is one of the most important decision-making activities in electric utilities. Least-cost GEP is to determine the minimum-cost capacity addition plan (i.e., the type and number of candidate plants) that meets forecasted demand within a pre specified reliability criterion over a planning horizon. In this paper, Differential Evolution (DE), and Opposition-based Differential Evolution (ODE) algorithms have been applied to the GEP problem. The original GEP problem has been modified by incorporating Virtual Mapping Procedure (VMP). The GEP problem of a synthetic test systems for 6-year, 14-year and 24-year planning horizons having five types of candidate units have been considered. The results have been compared with Dynamic Programming (DP) method. The ODE performs well and converges faster than DE.
Tuning the C-X...π interaction of benzene-chloroacetylene complexes by aromatic substitutions
Karthikeyan, S.,Lee, J.Y. North Holland ; Elsevier Science Ltd 2014 Chemical physics letters Vol.602 No.-
The interaction between chloroacetylene (C<SUB>2</SUB>HCl) and substituted benzenes has been investigated using density functional theory (DFT), MP2, and CCSD(T)/CBS methods. The results derived from these calculations revealed predominant non-covalent π...ClC<SUB>2</SUB>H interactions in all cases. The predicted interaction energies for substituted benzene/ClC<SUB>2</SUB>H complexes span a narrow range from -1.61 to -3.96kcal/mol, indicating that the π...ClC<SUB>2</SUB>H interaction is comparable in strength to well-documented C-H...π interactions. The trend for interaction energies was found to be hexafluorobenzene-ClC<SUB>2</SUB>H<sym-tetrafluorobenzene-ClC<SUB>2</SUB>H<sym-trifluorobenzene-ClC<SUB>2</SUB>H<sym-difluorobenzene-ClC<SUB>2</SUB>H<benzene-ClC<SUB>2</SUB>H<sym-dimethylbenzene-ClC<SUB>2</SUB>H<sym-trimethylbenzene-ClC<SUB>2</SUB>H<sym-tetramethyl
Three dimensional electro catalytic oxidation of aniline by boron doped mesoporous activated carbon
S. Karthikeyan,K. Viswanathan,R. Boopathy,P. Maharaja,G. Sekaran 한국공업화학회 2015 Journal of Industrial and Engineering Chemistry Vol.21 No.1
In this report, boron doped mesoporous activated carbon (B-MAC) was synthesized by directhydrothermal route. The prepared B-MAC was characterized for HR-TEM, wide-angle XRD, SEM, XPS,FTIR and N2 sorption analyses. The results suggested that the B-MAC is mesoporous in structure andamorphous in nature, with surface area of 3.036 m2 g 1. The B-MAC was chosen as a catalyst for theelectrochemical oxidation of synthetic aniline solution. For the oxidations process, graphite rod waschosen as anode; SS 316 was chosen as cathode in the electrochemical catalytic oxidation process. Theelectro chemical oxidation of aqueous aniline solution was confirmed through UV–visible spectroscopy,Florescence emission spectrum and cyclic voltammetry analyses. The results revealed that, the removalefficiency of COD and aniline by B-MAC was found to be 76–80% and 80–85%, respectively, in electrocatalytic oxidation. MAC fluidized electro catalytic oxidation system removed COD by 40–45% andaniline by 50–62%, respectively. Thus, the B-MAC catalyst was found to be viable for the electrochemicaltreatment of aniline containing waste water.
Karthikeyan, S.,Sedlak, Robert,Hobza, Pavel American Chemical Society 2011 The journal of physical chemistry. A, Molecules, s Vol.115 No.34
<P>Weak, medium, and strong charge-transfer (CT) complexes containing various electron donors (C<SUB>2</SUB>H<SUB>4</SUB>, C<SUB>2</SUB>H<SUB>2</SUB>, NH<SUB>3</SUB>, NMe<SUB>3</SUB>, HCN, H<SUB>2</SUB>O) and acceptors (F<SUB>2</SUB>, Cl<SUB>2</SUB>, BH<SUB>3</SUB>, SO<SUB>2</SUB>) were investigated at the CCSD(T)/complete basis set (CBS) limit. The nature of the stabilization for these CT complexes was evaluated on the basis of perturbative NBO calculations and DFT-SAPT/CBS calculations. The structure of all of the complexes was determined by the counterpoise-corrected gradient optimization performed at the MP2/cc-pVTZ level, and most of complexes possess a linear-like contact structure. The total stabilization energies lie between 1 and 55 kcal/mol and the strongest complexes contain BH<SUB>3</SUB> as an electron acceptor. When ordering the electron donors and electron acceptors on the basis of these energies, we obtain the same order as that based on the perturbative E2 charge-transfer energies, which provides evidence that the charge-transfer term is the dominant energy contribution. The CCSD(T) correction term, defined as the difference between the CCSD(T) and MP2 interaction energies, is mostly small, which allows the investigation of the CT complexes of this type at the “cheap” MP2/CBS level. In the case of weak and medium CT complexes (with stabilization energy smaller than about 15 kcal/mol), the dominant stabilization originates in the electrostatic term; the dispersion as well as induction and δ(HF) terms covering the CT energy contribution are, however, important as well. For strong CT complexes, induction energy is the second (after electrostatic) most important energy term. The role of the induction and δ(HF) terms is unique and characteristic for CT complexes. For all CT complexes, the CCSD(T)/CBS and DFT-SAPT/CBS stabilization energies are comparable, and surprisingly, it is true even for very strong CT complexes with stabilization energy close to 50 kcal/mol characteristic by substantial charge transfer (more than 0.3 e). It is thus possible to conclude that perturbative DFT-SAPT analysis is robust enough to be applied even for dative-like complexes with substantial charge transfer.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2010/jpcafh.2010.115.issue-34/jp1112476/production/images/medium/jp-2010-112476_0001.gif'></P>