Browsing by Subject "Density functional theory"
Now showing items 1-10 of 16
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An ab initio study on the transition path of carbon dioxide at high pressure: evidence for a new intermediate P(4)over-barm2 phase
(Elsevier, 2019)The structural and dynamical behaviour of seventeen solid polymorph of the non-molecular CO2 compound was evaluated using the full potential linear augmented plane wave method (FP-LAPW) in the framework of density functional ... -
A comparison of low and high activity precatalysts: do the calculated energy barriers during the self-metathesis reaction of 1-octene correlate with the precatalyst metathesis activity?
(Wiley, 2014)The self-metathesis reaction of 1-octene with several wellknown Grubbs-type precatalysts and the new Z-selective Grubbs precatalyst were studied with molecular modeling. The obtained Gibbs-free energy values for all the ... -
Competition between the hcp nonmagnetic and antiferromagnetic phases in the transition path of Fe under pressure
(Elsevier, 2020)Density functional theory is applied to investigate the relative stability of Fe in different phases (bcc, fcc and hcp) for both the nonmagnetic (NM), ferromagnetic (FM) and anti-ferromagnetic (AFM) states as well as the ... -
Density functional theory prediction of the aqueous speciation of ZrF4 and HfF4
(SAIMM, 2018)Computational chemistry was used to make predictions regarding the stepwise hydrolysis and fluoride dissociation reactions of ZrF4 and HfF4 in aqueous solutions. Specifically, density functional theory was used to predict ... -
Density functional theory studies of the SrC and SrN compounds
(Elsevier, 2019)The structural, magnetic, elastic, dynamical and thermodynamic properties of the SrC and SrN compounds were studied using density functional theory. We found that the CsCl and NaCl phases have the lowest energy configurations ... -
Electrochemical and computational studies of benzothiophene compounds as corrosion inhibitors of mild steel in 1 M hydrochloric acid
(North-West University (South Africa), 2022)In the study, five benzothiophene derivatives were used as corrosion inhibitors for mild steel in a 1 M hydrochloric acid solution. The molecules have the same benzothiophene ring and only differ in the substituents attached ... -
Electrochemical and Theoretical Studies on Amino Phosphonates as Efficient Corrosion Inhibitor for N80 Steel in Hydrochloric Acid Solution
(ESG, 2014)Amino phosphonate compounds, namely, dimethyl-(4-methoxyphenyl) (phenylamino) methyl phosphonate (DMMP) and dimethyl phenyl (phenylamino) methylphosphonate (DPMP) were synthesized and studied as inhibitors for N80 steel ... -
Evaluation of catalyst activity for release of hydrogen from liquid organic hydrogen carriers
(Elsevier, 2019)This contribution investigate the effect of parameters for production of hydrogen by catalytic dehydrogenation of perhydrodibenzyltoluene (H18-DBT). The sensitivity of the dehydrogenation reaction to temperature (290–320 ... -
Evaluation of perhydrodibenzyltoluene dehydrogenation parameters and durability using noble metal catalysts for hydrogen production
(North-West University (South Africa)., 2021)Hydrogen storage using liquid organic hydrogen carrier (LOHC) technology offers numerous advantages over conventional hydrogen storage systems. LOHCs are organic compounds that can store and release hydrogen through catalytic ... -
First-principle studies of ferrimagnetic double perovskite Ca2FeMoO6 compound
(Springer, 2019)Using first-principle calculations, the structural, electronic, and magnetic properties of the Ca2FeMoO6 double perovskite compound is investigated. Different spin-ordering: ferrimagnetic (FiM), ferromagnetic (FM), and ...
