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W. Tanveer,M.A. Faridi,N.A. Noor,Asif Mahmood,B. Amin 한국물리학회 2015 Current Applied Physics Vol.15 No.11
We have theoretically investigated the structural, elastic, electronic and magnetic properties of Be0.75Co0.25Y (Y=S, Se and Te) alloys, in their zinc-blend phase. This study is carried out by using the fullpotential augmented plane wave plus local orbitals method within the density functional theory. Foe computing the exchange-correlation potential, the Wu and Cohen generalized gradient approximation is employed to calculate structural and elastic properties whereas the modified Becke and Johnson potential local density approximation is utilized to examine electronic and magnetic properties. By minimizing the total energy in paramagnetic (PM) and ferromagnetic (FM) phases, it is found the studied compounds are stable in FM structure. The mechanical behavior of the studied compounds is reported with the calculation of shear modulus, Young's modulus, and Poisson's ratio provides. Such mechanical aspects might be useful for the experimentalists to study the mechanical properties upon alloying BeY compounds with Co. We also compute electronic structures, density of states (total and partial), pdexchange splitting and magnetic moments. Moreover, bond nature is studied by estimating the spin polarized charge densities of Be0.75Co0.25Y (Y=S, Se and Te).
Park, T.,Cho, G.Y.,Lee, Y.H.,Tanveer, W.H.,Yu, W.,Lee, Y.,Kim, Y.,An, J.,Cha, S.W. Pergamon Press ; Elsevier Science Ltd 2016 International journal of hydrogen energy Vol.41 No.22
<P>Thin film solid oxide fuel cells (SOFCs) with Pt anode, yttria-stabilized zirconia (YSZ) electrolyte, and Pt cathode were fabricated based on nano-porous substrate. Pt and YSZ were deposited using sputter and plasma-enhanced atomic layer deposition (PEALD), respectively. Here, two types of Pt anode, i.e., dense and porous, were prepared to compare the performances of the fuel cells. The performance of the fuel cell with the porous Pt anode showed higher peak power density (194 mW/cm(2)) than that with the dense Pt anode (178 mW/cm(2)) at 500 degrees C. Through the analyses via scanning electron microscopy and electrochemical impedance spectroscopy (EIS), it was found that the increase of the performance was attributed to the enhanced supply of the hydrogen into the porous anode and resulting enhancement of charge transfer and mass transport. In the EIS results, the anodic charge transfer resistance of the fuel cell with the dense Pt anode was higher than that of the porous Pt anode, even though the porous Pt anode is thicker than the dense Pt anode. The result from a high-resolution transmission electron microscopy and electron dispersive spectroscopy images showed that anodic pores were slightly filled with YSZ due to the low conformality of PEALD, resulting in the additional formation of triple phase boundaries. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.</P>
Hussain, Tanveer,Chakraborty, Sudip,Kang, T. W.,Johansson, Bö,rje,Ahuja, Rajeev WILEY‐VCH Verlag 2015 ChemPhysChem Vol.16 No.3
<P>The decoration of a BC3 monolayer with the polylithiated molecules CLi4 and OLi2 has been extensively investigated to study the hydrogen-storage efficiency of the materials by first principles electronic structure calculations. The binding energies of both lithiated species with the BC3 substrate are much higher than their respective cohesive energies, which confirms the stability of the doped systems. A significant positive charge on the Li atom in each of the dopants facilitates the adsorption of multiple H-2 molecules under the influence of electrostatic and van der Waals interactions. We observe a high H-2-storage capacity of 11.88 and 8.70 wt% for the BC3-CLi4 and BC3-OLi2 systems, respectively, making them promising candidates as efficient energy-storage systems.</P>