Unraveling Thermodynamic Stability, Catalytic Activity, and Electronic Structure of [TMxMgyOz]+/0/– Clusters at Realistic Conditions: A Hybrid DFT and ab Initio Thermodynamics Study

2019 ◽  
Vol 123 (25) ◽  
pp. 15495-15502 ◽  
Author(s):  
Shikha Saini ◽  
Pooja Basera ◽  
Ekta Arora ◽  
Saswata Bhattacharya
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Ab Initio ◽  
Thermodynamic Stability

scholarly journals Acidity of HOCN, HSCN, HNCO, HNCS: A treatment from the viewpoint of ab initio approach

2005 ◽  
Vol 70 (10) ◽  
pp. 1183-1192 ◽  
Author(s):  
Alexei Pankratov ◽  
Sergei Khmelev
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Proton Donor ◽  
Electronic Correlation ◽  
Medium Effects ◽  
General Sequence ◽  
Donor Ability ◽  
Ab Initio Approach

The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels. The thermodynamic stability of the HNCO and HNCS molecules was shown to be higher than that of the HOCH and HSCN molecules, respectively. The following series of the alteration of the protolytes strength HSCN > HOCH HNCS > HNCO, HOCN > HNCO, HSCN > HNCS was substantiated. The computations taking into account the electronic correlation (MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p)) reflect the general sequence of change in the pro- ton-donor properties: HSCN > HOCN > HNCS > HNCO, coinciding with the order of descending hydrophobicity of the compounds. The comparative proton-donor ability of the above acids in aqueous solutions is determined basically from the electronic structure and size of their molecules and anions OCN -, SCN -, but not on medium effects.

Electronic structure and optical properties of CuWO4: An ab initio study

2012 ◽  
Vol 63 ◽  
pp. 163-167 ◽  
Author(s):  
M.V. Lalić ◽  
Z.S. Popović ◽  
F.R. Vukajlović
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Ab initio calculation of the electronic structure of the [Co(CN)6]3− ion

1979 ◽  
Vol 60 (2) ◽  
pp. 257-260 ◽  
Author(s):  
Mitsuru Sano ◽  
Hideo Yamatera ◽  
Yasuyo Hatano
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation
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