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Full-Text Articles in Physical Sciences and Mathematics
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, Suwit Suthirakun, Salai Ammal, Guoliang Xiao, Fanglin Chen, Kevin Huang, Hans Zur Loye, Andreas Heyden
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, Suwit Suthirakun, Salai Ammal, Guoliang Xiao, Fanglin Chen, Kevin Huang, Hans Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam
Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory calculations have been performed with 6-31++G(d,p) and 6-311++G(d,p)basis sets on LiF and HF complexes of benzene, ethylene, and acetylene. Complex binding energies have been corrected for basis set superposition error, and zero point energy corrections have been done on Hartree–Fock binding energies. Computed results indicate that the complexes exist in different conformations and among them those with π-lithium and π-hydrogen bonds are the most stable. π-lithium bonds are stronger than π-hydrogen bonds. The computed binding energies and geometry of HF complexes correlate well with the available experimental …
Chemical Interaction Of Nf3 With Si (Part Ii): Density Functional Calculation Studies, A. Endou, T. Little, A. Yamada, K. Teraishi, M. Kubo, Salai Ammal, A. Miyamoto, M. Kitajima, F. Ohuchi
Chemical Interaction Of Nf3 With Si (Part Ii): Density Functional Calculation Studies, A. Endou, T. Little, A. Yamada, K. Teraishi, M. Kubo, Salai Ammal, A. Miyamoto, M. Kitajima, F. Ohuchi
Salai C. Ammal
No abstract provided.
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
The electronic conductivity and thermodynamic stability of mixed n-type and p-type doped SrTiO3 have been investigated at anodic solid oxide fuel cell (SOFC) conditions using density functional theory (DFT) calculations. In particular, constrained ab initio thermodynamic calculations have been performed to evaluate the phase stability and reducibility of various Nb- and Ga-doped SrTiO3 at synthesized and anodic SOFC conditions. The density of states (DOS) of these materials was analyzed to study the effects of n- and p-doping on the electronic conductivity. In agreement with experimental observations, we find that the transformation from 20% Nb-doped Sr-deficient SrTiO3 to a non-Sr-deficient phase …
Adsorption Of Co2 Molecule On The (Mgo)9 And (Cao)9 Nanoclusters; A Theoretical Study, Innovative Research Publications Irp India, Fathi Hassan Bawa
Adsorption Of Co2 Molecule On The (Mgo)9 And (Cao)9 Nanoclusters; A Theoretical Study, Innovative Research Publications Irp India, Fathi Hassan Bawa
Innovative Research Publications IRP India
Binding configurations of CO2 on (MgO)9 and (CaO)9 cluster models are investigated by means of density functional theory model calculations. The results show that CO2 adsorbs as monodentate on MgO and CaO terrace site leads to formation of surface carbonates CO3 2- . Marginal differences in the binding stabilities between the CO2 molecule and surface O2- site were found to be significantly similar. The estimated adsorption energies are 1.47 eV and 1.52 eV at the (MgO)9 and (CaO)9 clusters, respectively. The similarity in binding energies is discussed in terms of cluster electropositivity. Adsorbed CO2, to (MgO)9 surface vibration frequencies are …
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, Suwit Suthirakun, Salai Ammal, Guoliang Xiao, Fanglin Chen, Kevin Huang, Hans Zur Loye, Andreas Heyden
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, Suwit Suthirakun, Salai Ammal, Guoliang Xiao, Fanglin Chen, Kevin Huang, Hans Zur Loye, Andreas Heyden
Kevin Huang
No abstract provided.