Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)

Mendoza-Huízar, Luis Humberto; Rodríguez, Diana Elizabeth García; Ríos-Reyes, Clara Hilda; Alatorre-Ordaz, Alejandro

doi:10.29356/jmcs.v56i3.294

Cited by 4 publications

(5 citation statements)

References 52 publications

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“…Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are very effective parameters to describe structural properties [34][35][36][37][38][39][40]. Surfaces for the frontier orbitals were drawn to understand the bonding scheme of structures.…”

Section: Resultsmentioning

confidence: 99%

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

Yildiz

Azizoğlu

2017

J. Mex. Chem. Soc.

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The isomeric structures, energies, and properties of the substituted silacyclopropylidenoids, SiC2H3RLiBr (R= –H, –CH3, –SiH3, –CN, –OH, –NH2), were studied by ab initio calculations at the MP2/6-311+G(d,p) level of theory. The calculations indicate that each of SiC2H3RLiBrs for R= –H, –CH3, –SiH3, –CN, –OH, –NH2 has three stationary structures: silacyclopropylidenoid (S), tetrahedral (T1 or T2), and inverted (I). The conductor–like polarizable continuum model (CPCM) using various solvents (dimethyl sulfoxide (ε = 46.7), acetone (ε = 21.0), tetrahydrofuran (ε = 7.5), and diethyl ether (ε = 4.3)) has been applied to compute single point energies for title molecules. In addition, the molecular electrostatic potential maps, natural bond orbitals, and the frontier molecular orbitals of substituted silacyclopropylidenoids were calculated.

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Section: Resultsmentioning

confidence: 99%

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

Yildiz

Azizoğlu

2017

J. Mex. Chem. Soc.

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“…[ 41,42 ] The following reactivity descriptors were calculated at the B3LYP/6‐31G(d,p) level: the energy gap (

{normalΔ E}_{gap}

), the ionization potential ( I ), [ 43 ] the electron affinity ( A ), [ 44 ] electronegativity (

χ

), [ 45 ] global hardness (

η

), [ 46,47 ] global softness ( S ), [ 48 ] global electrophilicity index (

ω

), [ 49 ] and global nucleophilicity index (

ε

). [ 50 ] The mathematical expressions for these descriptors are shown below:

{∆ E}_{gap} = E_{LUMO} - E_{HOMO},

I = - E_{HOMO},

A = - E_{LUMO},

χ = \frac{I + A}{2},

η = \frac{I - A}{2},

S = \frac{1}{η},

ω = \frac{χ^{2}}{4 η},

ε = \frac{1}{ω} .

…”

Section: Methodsmentioning

confidence: 99%

“…To analyze the local reactivity, the condensed Fukui functions [ 42,50 ] for nucleophilic attack (

f^{+}

) and electrophilic attack (

f^{-}

) were calculated by the Hirshfeld charge analysis. The dual descriptor (

normalΔ f

) [ 51 ] and multiphilic index (

normalΔ ω

) [ 52 ] were also determined.…”

Section: Methodsmentioning

confidence: 99%

A theoretical and experimental study of phosphate ester inhibitors for AISI 1018 in carbon dioxide‐saturated 3.5 wt% NaCl solution

Vasques

Levy

Rodrigues

et al. 2021

Materials & Corrosion

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Phosphate ester was investigated as a corrosion inhibitor for AISI 1018 carbon steel in carbon dioxide‐saturated chloride solutions at different temperatures and pressures. The corrosion tests were realized by electrochemical techniques, weight loss measurements, bubble tests, and a high‐pressure/high‐temperature autoclave system. The corrosion tests demonstrated that the investigated molecule is an excellent corrosion inhibitor. The inhibiting effect is even bigger at high pressure and temperature than at atmospheric pressure and room temperature. The thermodynamic parameters were calculated and determined to obey the Langmuir isotherm. Polarization studies revealed that the evaluated inhibitor is a mixed type.

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“…Thus, the lower the particle size, the higher the apparent rate constant. Density functional theory (DFT) calculations have shown that the binding energy of the BH 4 anion on Au(111) is 0.41 eV [43], while on Au(100), it has been reported to be À2.57 eV [44]. Further dissociation is a favorable downhill process whatever the K10_A@Au 4e5 0.15 630 [42] face exposed by gold nanoparticles.…”

Section: -Np Reductionmentioning

confidence: 99%

Montmorillonite-stabilized gold nanoparticles for nitrophenol reduction

Chenouf

Megías‐Sayago

Ammari

et al. 2019

Comptes Rendus. Chimie

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Two gold-based catalysts were obtained by Au chemical reduction of the HAuCl 4 precursor. The resulting nanoparticles were stabilized and immobilized on montmorillonite (Mt) and montmorillonite-ceria (Mt/CeO 2 ). All prepared catalysts were active in 4-nitrophenol to aminophenol reduction at room temperature. Synergy between montmorillonite and ceria is postulated in such a way that the montmorillonite phase hinders particle growth either by influencing the nucleation behavior of gold or by increasing the number of nucleation sites and raising the overall dispersion. The role of the ceria support, on the other hand, may be associated with the 4-NP adsorption at the ceria-gold interface, stabilizing the reaction intermediate and hence lowering the activation barrier for the reduction of 4-NP to 4-AP.

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Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)

Cited by 4 publications

References 52 publications

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

A theoretical and experimental study of phosphate ester inhibitors for AISI 1018 in carbon dioxide‐saturated 3.5 wt% NaCl solution

Montmorillonite-stabilized gold nanoparticles for nitrophenol reduction

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