DFT – Page 2 – TechConnect Briefs

Microkinetic Study of Oxygenate and Hydrocarbon Formation from Syngas on Rhodium and Cobalt Surfaces: Effect of Site Structure on Catalytic Cycles

Kapur N., Sampara C., Hao X., Hyun J., Shan B., Nicholas J.B., Davis B., Cho K., Nanostellar Inc., US

Syngas reformation into fuels is an attractive opportunity to diversify away from petroleum and address energy-dependency concerns. Rh and Co-based catalysts used within Fischer-Tropsch (FT) process selectively convert syngas into oxygenates and hydrocarbons respectively but [...]

Microkinetic Study of Oxygenate and Hydrocarbon Formation from Syngas on Rhodium and Cobalt Surfaces: Effect of Site Structure on Catalytic Cycles

Kapur N., Sampara C., Hao X., Hyun J., Shan B., Nicholas J.B., Davis B., Cho K., Nanostellar Inc., US

Syngas reformation into fuels is an attractive opportunity to diversify away from petroleum and address energy-dependency concerns. Rh and Co-based catalysts used within Fischer-Tropsch (FT) process selectively convert syngas into oxygenates and hydrocarbons respectively but [...]

Electronic Properties and Transitions States involved in the Pyrrole Oligomerization

Cuán A., Cortés-Romero C.M., Ramírez-Silva M.T., Romero-Romo M.A., Palomar-Pardavé M.E., Metropolitan Autonomous University- Azcapotzalco, MX

The electrochemical pyrrole polymerization mechanism at initial stages is theoretically studied through sequential monomer units coupling to obtain 2 to 9 oligomer formation. The transitions states involved in the initial stages give the sequential growing [...]

Ab initio investigation of Graphene Based Systems

Virka N.S., Harrisonb N.M., Montanaric B., Imperial College London, UK

First-principles calculations employing the hybrid exchange functional B3LYP are used to determine the structural parameters, electronic structure and associated properties of a graphene sheet, graphane chair and graphane boat confirmations. Graphane is found to have [...]

Spin Dependent Transport in Carbon Nanostructures

Harrison N.M., Montanari B., Imperial College London, UK

A theoretical investigation of the electronic and magnetic structure in carbon nanoribbons, defective graphene and carbon peapod structures. The critical importance of electron correlation in the emergent behaviour will be demonstrated for; the generation of [...]

Modeling of Electronic Transport in Molecular Devices

Lamba V.K., Engles D., Malik S.S., Verma M., HCTM Kaithal, IN

Abstract— In this paper a novel approach for simulating electronic transport in nanoscale structures is introduced. We consider an open quantum system (the electrons of structure) accelerated by an external electromotive force and dissipating energy [...]

Transition from exo to endo Cu absorption in SinCu clusters: A Genetic Algorithms Density Functional Theory (DFT) Study

Oña O.B., Ferraro M.B., Facelli J.C., University of Utah, US

The characterization and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nano devices. Several authors have postulated that there is [...]

The Quantum Confinement Effect on the Adsorption and Reaction of Aliphatic and Aromatic Hydrocarbons on ‘Nano Reactor’ ZSM-5 Zeolite: A Newly Developed Density Functional Theory (DFT) Investigation

Boekfa B., Choomwattana S., Maitarad P., Limtrakul J., Limtrakul P., Limtrakul J., Limtrakul P., Kasetsart University, TH

The quantum confinement effect on the adsorption and reaction mechanism of aliphatic and aromatic hydrocarbons on H-ZSM-5 zeolite was studied for the first time with a newly developed functional, M06L. With this well calibrated method, [...]

Effect of doping on the radial breathing mode of carbon nanotubes

Gerber I.C., Puech P., Gannouni A., Bacsa W.S., CEMES-CNRS, FR

Doping CNTs is an attractive alternative to control the electronic conductivity of CNTs independent of their diameter. Highly conducting nanotubes are of interest for applications in transparent thin film electrodes. When doping CNTs through substitution [...]

Theoretical Investigation CrO2 as a Spin-Polarized Material

Swaim J.D., Mallia G., Harrison N.M., Imperial College London, UK

Spintronics represent a new class of electronic devices, based on their ability to conduct spin-polarized currents. CrO2 has received much attention as a potential spintronic material due to its theoretical 100% spin-polarization. Band structure calculations [...]