George Amolo

TL;DR: In this article, the bulk properties and stability of the entire series of group 4d transition metal carbides and nitrides are reported. And the theoretical calculations were carried out within local density approximation and generalized gradient approximation using the Perdew, Burke and Ernzerhof exchange correlation functional.

TL;DR: The calculated dopant substitutional energies under both Mo-rich and S-rich conditions suggest that it is possible to experimentally realize the lanthanide doped MoS2 monolayer systems, and Lanthanide substitutional doping significantly influences the electron energy loss spectra (EELS), absorption spectra, and dielectric properties of the host MoS 2 monolayers.

TL;DR: In this article, the structural, electronic and magnetic properties of nitrogenated holey doped graphene (g-C2N) can be tuned through embedding of lanthanide atoms.

TL;DR: In this article, the catalytic activity for hydrogen evolution reaction (HER) in monolayer TcS2 has been investigated using van der Waals corrected density functional theory, and the influence of transition metal dopants (Fe, Co, Ni, Pd and Pt) and their respective sulphur vacancy complexes on HER were evaluated.

TL;DR: In this article, the authors present ab initio Density functional theory calculations that provide a comprehensive description of various hardness characterization parameters, and show that Niobium carbides and nitrides have a higher shear modulus, Young's modulus and Voigt-Reuss-Hill shear-modulus compared to other phases of NbC and NbN.