HAMAD , Said

The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically analyzed by means of first-principles periodic density-functional calculations. We show that at x=0.55-0.6 there is a change in the preferred structure from that of NaCl type to the α-TiO arrangement. For the NaCl-type...

Metal–organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecular adsorption and confinement. We present here a first-principles investigation of the electronic structure of a family of MOFs based on porphyrins connected through...

Tuning the electronic structure of metal–organic frameworks is the key to extending their functionality to the photocatalytic conversion of absorbed gases. Herein we discuss how the band edge positions in zeolitic imidazolate frameworks (ZIFs) can be tuned by mixing different imidazole‐based linkers within the same structure. We present the...