Characterization of molybdenum monomeric oxide species supported on hydroxylated silica: a DFT study

2014 ◽  
Vol 16 (34) ◽  
pp. 18253-18260 ◽  
Author(s):  
Hazar Guesmi ◽  
Robert Gryboś ◽  
Jarosław Handzlik ◽  
Frederik Tielens
Keyword(s):  
Dft Calculations ◽  
Amorphous Silica ◽  
Silica Surface ◽  
Dft Study ◽  
Periodic Dft Calculations ◽  
Periodic Dft

Periodic DFT calculations have been performed on molybdenum(vi) oxide species supported on the hydroxylated amorphous silica surface.

Polymorphism in 1-methylhydantoin: investigation by periodic DFT calculations and characterization of the third polymorph

CrystEngComm ◽  
2020 ◽  
Vol 22 (38) ◽  
pp. 6347-6359
Author(s):  
Bernardo A. Nogueira ◽  
Alberto Milani ◽  
Gulce O. Ildiz ◽  
José A. Paixão ◽  
Chiara Castiglioni ◽  
...  
Keyword(s):  
Dft Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Third ◽  
Periodic Dft Calculations ◽  
Periodic Dft

In previous studies, two different polymorphs of 1-methylhydantoin were identified (forms I and II) and characterized using infrared and Raman spectroscopies, and X-ray diffraction. In this work, a new polymorph of the compound (III) is described.

scholarly journals Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst

2018 ◽  
Vol 9 (33) ◽  
pp. 6765-6773 ◽  
Author(s):  
Ágnes Szécsényi ◽  
Guanna Li ◽  
Jorge Gascon ◽  
Evgeny A. Pidko
Keyword(s):  
Dft Calculations ◽  
Catalytic Oxidation ◽  
Metal Organic Framework ◽  
Reaction Networks ◽  
Reaction Paths ◽  
Mixed Metal ◽  
Oxidation Of Methane ◽  
Metal Organic ◽  
Periodic Dft Calculations ◽  
Periodic Dft

Reaction paths underlying the catalytic oxidation of methane with H2O2 over an Fe containing MIL-53(Al) metal–organic framework were studied by periodic DFT calculations.

Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations

2020 ◽  
Vol 22 (27) ◽  
pp. 15549-15558 ◽  
Author(s):  
Mahdi Ghadiri ◽  
Mohammad Ghashghaee ◽  
Mehdi Ghambarian
Keyword(s):  
Hydrogen Sulfide ◽  
Dft Calculations ◽  
Work Function ◽  
Electrical Conductance ◽  
Black Phosphorus ◽  
Mn Doping ◽  
Black Phosphorene ◽  
Periodic Dft Calculations ◽  
Mn Doped ◽  
Periodic Dft

A drastic improvement in both the electrical conductance and work function sensitivities of black phosphorus monolayer to H2S through Mn doping is reported. The operation of the modified nanosensor is more promising than for the pristine material.

scholarly journals Preparation of Zirconium Oxide Powder Using Zirconium Carboxylate Precursors

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Mohammed H. Al-Hazmi ◽  
YongMan Choi ◽  
Allen W. Apblett
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Gravimetric Analysis ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Experimental Findings ◽  
Periodic Dft Calculations ◽  
Good Agreement

Zirconia was prepared at low temperatures (<450°C) using single several source precursors based on zirconium carboxylates where the R groups were systematically varied. The combination of density functional theory (DFT) calculations and extensive characterization of the precursors (i.e., X-ray diffraction, thermal gravimetric analysis, infrared spectroscopy, and scanning electron microscopy) indicated that the carboxylic acid complexes may link the zirconium metal with a cis bidentate configuration. Periodic DFT calculations were performed to examine the interaction between monoclinic ZrO2 and propanoic acid. Dissociative adsorption takes place through the cis bidentate structure with an adsorption energy of −1.43 eV. Calculated vibrational frequencies using the optimized structure are in good agreement with experimental findings.

Adsorption and hydrogenation mechanism of crotonaldehyde on a Pd(111) surface by periodic DFT calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (51) ◽  
pp. 27003-27012 ◽  
Author(s):  
Wei Shi ◽  
Lianyang Zhang ◽  
Zheming Ni ◽  
Xuechun Xiao ◽  
Shengjie Xia
Keyword(s):  
Dft Calculations ◽  
Partial Hydrogenation ◽  
Primary Mechanism ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The parallel adsorption of crotonaldehyde to the Pd(111) surface at the fcc–hcp site through the CC and CO is the most stable. The full hydrogenation mechanism follows the steps O → C2 → C3 → C1 to generate the product of n-butane. For the partial hydrogenation, the 1,4-addition is identified as a primary mechanism.

Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations

2015 ◽  
Vol 5 (6) ◽  
pp. 3322-3332 ◽  
Author(s):  
Yuanyuan Qi ◽  
Jingjing Li ◽  
Dongju Zhang ◽  
Chengbu Liu
Keyword(s):  
Dft Calculations ◽  
Formic Acid ◽  
Co Poisoning ◽  
Acid Decomposition ◽  
Formic Acid Decomposition ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The calculated results in literatures for the decomposition of formic acid on Pt(111) into CO cannot rationalize the well-known easy CO poisoning of Pt-based catalysts.

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