DFT – TechConnect Briefs

A Combined Photoelectrochemical and Theoretical Study to Understand Adsorption Properties of Organic Molecules on TiO2 Surfaces

Sun T., Yunnan University, CN

Titanium dioxide (TiO2) applications in clean energy generation and environmental remediation involve interactions between organic species and TiO2 materials. Such interactions not only depend on the intrinsic properties of TiO2, but also on its surfaces [...]

MedeA: An environment for ICME starting with atoms, and what we can learn from it

Saxe P., Materials Design, Inc., US

ICME is a grand vision, but there is an enormous amount of work needed to bring together experiment and simulation across the entire spectrum of length- and time-scales to go from atoms to cars, airplanes, [...]

Integration of graphene into nanoelectronic devices: insights from atomistic simulations

Garcia M., Artacho E., Simune Atomistics S.L., ES

A deep knowledge on the electronic properties of graphene derivatives is critical to successful integration of graphene into future nanoelectronic devices. We investigate the electronic properties of graphene upon adsorption of gases expected to be [...]

Understanding Ru/CNT interactions: A rational design of Ru nanocatalysts

Machado B.F., Oubenali M., Axet M.R., Nguyen T.T., Tunckol M., Girleanu M., Ersen O., Gerber I.C., Serp P., Laboratory of Coordination Chemistry, FR

We report a detailed study on the nature of the ruthenium–carbon nanotube (Ru/CNT) interface in catalysts prepared from neutral Ru(0) organometallic precursors. Experimental data combined with density functional theory calculations allowed to conclude that both [...]

Role of special sites on the selective activation of C-H and C-C bonds by nanoparticles: Ru13 as a test-case

Mercy M., del Rosal I., Poteau R., LPCNO (IRSAMC), Université de Toulouse, FR

It is now well known that size and shape of nanocatalysts affect their catalytic properties. As a consequence, nanocatalysis has recently emerged as a major new field, with experimentalists now on the edge to rationally [...]

Computational Studies on Mechanisms for the Organocatalytic Depolymerization of Poly(ethylene) Terephthalate

Jones G.O., Horn H.W., Wei D.S., Fukushima K., Lecuyer J.M., Coady D.J., Hedrick J.L., Rice J.E., IBM, US

Poly(ethylene) terephthalate (PET) is a widely used thermoplastic commonly found in packaging products and that constitutes a large percentage of total plastic refuse. We have examined the depolymerization of PET with alcohols and amines, a [...]

Computational Studies on Mechanisms for the Organocatalytic Depolymerization of Poly(ethylene) Terephthalate

Jones G.O., Horn H.W., Wei D.S., Fukushima K., Lecuyer J.M., Coady D.J., Hedrick J.L., Rice J.E., IBM, US

Poly(ethylene) terephthalate (PET) is a widely used thermoplastic commonly found in packaging products and that constitutes a large percentage of total plastic refuse. We have examined the depolymerization of PET with alcohols and amines, a [...]

Controlling Oxidation Reaction on Platinum by Spin Manipulation

Sison Escaño M.C., Nguyen T.Q., Nakanishi H., Kasai H., Osaka University, JP

Oxidation of metal surface is of outstanding practical importance in microelectronics, energy conversion systems and environmental devices. As an oxidation catalyst, platinum (Pt) is widely used in chemical and automotive industries. Thus far, the dissociative [...]

Moisture Assisted Electron Transport in Si-C Nanotubes: an ab-initio study

Choudhary S., Qureshi S., IIT Kanpur, IN

We investigate the effect of moisture-chemisorption on the electron transport properties in a (8, 0) semiconducting silicon-carbide nanotube (SiCNT) by applying self consistent non-equilibrium Green’s function formalism in combination with the density-functional theory. The results [...]

Density Functional Theory calculations of the ferroelectric poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers

Cuán A., Cortés-Romero C.M., Wang Q., Noreña L., Universidad Autonoma Metropolitana-Azcapotzalco, MX

The quantum mechanics calculations of the energetic and structures corresponding to the different structural conformations for the poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers show that the Tp conformation is energetically stabilized even with a chlorine [...]