Biomedical subjects

Victor Milman

Publications and source records attributed to Victor Milman.

2 recordsLinked to original sources

PubMed2004

Molybdenum phosphide as an o-propylaniline hydrodenitrogenation catalyst: a first principles study.

MoP has been shown experimentally to be an active catalyst in the hydrodenitrogenation of o-propylaniline. We investigate the structure and the energetics of the o-propylaniline adsorption on the Mo-terminated MoP(001) surface. Detailed information on the structure of the free MoP(001) surface and on the structure and adsorption energy of o-propylaniline on MoP(001) is obtained by using density functional theory. The transition state, reaction path, and the energy barrier are reported for one of the branches of the HDN reaction network that leads to the formation of propylbenzene by hydrogenolysis of the C-N bond.

Journal Article↗

PubMed2002

Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling.

The details of the electronic and crystal structure, the nature of the interatomic bonding and the phase stability of three modifications of klockmannite, CuSe, are analysed using first principles modeling. The hexagonal modification of CuSe is predicted to be less stable than the orthorhombic phase under pressure. The stabilizing force for the orthorhombic phase is identified as the Cu-Cu bond formation between the Cu atoms in the flat hexagonal CuSe layer and in the buckled Cu(2)Se(2) layer. Furthermore, klockmannite is shown to be unstable under compression with respect to the decomposition into umangite, Cu(3)Se(2), and krutaite, CuSe(2) II.

Journal Article↗