Supported transition metals on TiO2 surfaces have shown exceptional catalytic properties in many important process such as CO oxidation, selective propane oxidation, hydrogenation, water adsorption and other catalytic and photocatalytic oxidation reaction at low-temperature. Among the three polymorphs of TiO2, the anatase crystal is the more photoactive. The anatase (101) surface attracts more ...

We studied the reduction of CuO(111) surface using density functional theory (DFT) with the generalized gradient approximation corrected for on-site Coulomb interactions (GGA + U) and screened hybrid DFT (HSE06 functional). The surface reduction process by oxygen vacancy formation and H2 adsorption on the CuO(111) surface is investigated as two different reduction mechanisms. It is found that b...

First principles( or ab initio) density-functional-theory (DFT) with projected augmented wave (PAW) method simulations were performed to calculate the electronic structures and optical properties of 25% nickel (Ni) doped cubic ZrO2 crystals. We implemented two ab initio DFT application methods to the ZrO2 ceramic elastic constant, structure stability, and optical property calculation. The Cerpl...

We have investigated the reconstruction, electronic and magnetic properties of graphene nanoribbons using density functional theory structure optimization and electronic structure calculations. In order to obtain proper edge states and their spin polarizations, we generate wide enough edge hydrogenated graphene nanoribbons that have not only mostly considered armchair and zigzag geometries both...

A computational framework is presented for describing the nucleation and growth of vacancy clusters in crystalline silicon. The overall approach is based on a parametrically consistent comparison between two representations of the process in order to provide a systematic method for probing the details of atomic mechanisms responsible for aggregation. In this paper, the atomistic component of th...

The interaction and mechanism for CO oxidation on a Ru-modified CeO2 surface have been investigated by using periodic density functional theory calculations corrected with the on-site Coulomb interaction via a Hubbard term (DFT + U). Our calculations showed that (i) the Ru dopant facilitates oxygen vacancy formation, while the Ru adatoms may suppress oxygen vacancy formation. (ii) Physisorbed C...

The problem of channel choice is investigated from the point of view of the users’ benefit function and a novel solution is proposed. When users possess a channel, the minimum-lending-priority channel is assigned from nominal channel in one’s own cell firstly. If there is no vacancy, it is borrowed from the neighborhood cells. When users release channel, the minimum cost function channel is cho...

Computer simulation techniques are employed to obtain binding energies of 2,3 and 4 vacancy clusters in a -iron using the Finnis Sinclair many body potential. The results are compared with earlier pair potential calculations. The many body potential is found to be quite successful in simulating vacancy clusters