Transition metal carbides and nitrides have received a large amount of attention in chemistry and materials science due to their interesting properties and potential to substitute precious metal catalysts. Earthabundant early transition metal carbides and nitrides were the primary focus of many efforts, while late transition metal alternatives are less explored. This brief review discusses rece...

First-principles calculations based on a plane-wave pseudopotential method, as implemented in the VASP code, are presented for the formation energies of several transition-metal and non-transition-metal dopants in Ti–Al alloys. Substitution for either Ti or Al in g-TiAl, a2-Ti3Al, Ti2AlC, and Ti3AlC are considered. Calculated szero-temperatured defect formation energies exhibit clear trends as ...

using uv-vis spectrophotometic method, the formation constants for interaction of cd2+(aq) andco2+(aq) ions with l-alanine were experimentally studied at ph = 4.1 ± 0.01 (50mm of potassiumhydrogen phthalate buffer), ionic strength of 0.1m potassium nitrate and at 5 differenttemperatures 15,20, 25,30 and 35°c. the optical absorption spectra of mixtures containingconsidered cations and l-alanine ...

transition-metal-substituted  (tms)  polyoxometalates  of  the  general  formula  [siw9m3o39], (where m = first row transition metal), has been synthesized and supported on anatase by sol–gel method under oil-bath condition. the tetrabutylammonium (tba) salts of the keggin-type polyoxotungstates  [siw9m3o39],  (m = vii, crii, mnii,  feii coii  and niii),  proved  to  be  green, reusable,  and  ...

Liquid-liquid transitions under high pressure are found in many elemental materials, but the transitions are known to be associated with either sp-valent materials or f-valent rare-earth elements, in which the maximum or a negative slope in the melting line is readily suggestive of the transition. Here we find a liquid-liquid transition with a positive melting slope in transition metal Ti from ...

Homoleptic fluorinated alkoxide complexes have been prepared from KOC4F9, 1, via salt metathesis routes. One four-coordinate K{K(18C6)}[Co(OC4F9)4], 2, and four three-coordinate complexes: {K(18C6)}[Fe(OC4F9)3], 3, {K(18C6)}[Co(OC4F9)3], 4, {K(18C6)}[Cu(OC4F9)3], 5, and {K(18C6)}[Zn(OC4F9)3], 6, have been prepared and all except 5 have been characterized crystallographically. Compounds 3, 4, an...

The one-third paradigm of PBE0 density functional, PBE0-1/3, has shown to be a successful method for various properties. In this paper, the applicability of PBE0-1/3 is put into broader perspective for transition metals chemistry. As a comparative study, the performance of PBE0 and PBE0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...