Adsorption of isopropanol on a nickel oxide

Platonov, E. A.; Bratchikova, I. G.; Пылинина, А. И.; Yagodovskii, V. D.

doi:10.1134/s003602441401021x

Cited by 3 publications

(5 citation statements)

References 2 publications

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“…Thus the final fitting set includes 45 species [15, for the elements hydrogen, carbon nitrogen, and oxygen. A further 48 species [32,[141][142][143][144][145][146][147][148][149][150][151][152][153][154][155][156][157][158] include for the inclusion of fluorine and chlorine and 13 bromine compounds. [141,142,145,146, Sulfur is included in 54 species.…”

Section: Reference Compoundsmentioning

confidence: 99%

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

et al. 2019

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The prediction of thermochemical properties such as enthalpies of formation is of crucial importance, both in research and industrial applications, especially for systems involving not well‐characterized molecules, such as biomass systems (bio‐oils), or systems involving new compounds (new‐generation refrigerants). It is highly desirable to obtain an efficient method by which these values can be predicted. Ab initio‐based calculations can be very accurate for predicting gas phase thermochemical properties and are usually more versatile than group contribution methods. In this work, we propose a general extension of the work of Paulechka and Kazakov, using very accurate and efficient domain‐based local pair natural orbital‐coupled cluster theory ab initio calculations, to determine the enthalpies of formation of a broad variety of molecules. New sets of regressed atomic contributions are proposed for a larger group of elements: H, C, N, O, F, S, Cl, and Br. Excellent predictions are obtained for the most studied compounds (bio‐oil compounds and refrigerants). © 2019 Wiley Periodicals, Inc.

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Section: Reference Compoundsmentioning

confidence: 99%

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

et al. 2019

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“…The total acidity of oxides determined in [9,10] from the amount of pyridine adsorbed from octane was used to compare catalytic activities. Since the samples were treated at T = 350°C for 3 h, the acid sites were assumed to be mainly Lewis sites.…”

Section: Methodsmentioning

confidence: 99%

“…According to [9], the acid sites of nickel oxide can serve as sites for the adsorption of isopropanol, but their participation in the dehydrogenation reaction is excluded from consideration because of an increase in catalytic activity and a reduction in acidity after treatment with plasma. The activity of NiO results from a drop in the activation energy of dehydrogenation (i.e., the formation of more active sites, rather than an increase in their number).…”

Section: Nickel Oxidementioning

confidence: 99%

“…The adsorption of CO, CO 2 , and isopropanol on semiconductor Ta 2 O 5 , NiO, and ZnO oxides was studied in [7][8][9][10] along with the influence of plasmachemical treatment on their adsorption characteristics. A change in the total acidity of ZnO and NiO, induced via treatment with glow discharge oxygen plasma and high-frequency (HF) argon plasma, was observed in [9,10].…”

Section: Introductionmentioning

confidence: 99%

“…A change in the total acidity of ZnO and NiO, induced via treatment with glow discharge oxygen plasma and high-frequency (HF) argon plasma, was observed in [9,10]. The changes in the isosteric heat and entropy of adsorption induced by plasma and the changes in the characteristics of isotherms of adsorption suggest that plasma-chemical treatment might also affect the catalytic activity of oxides.…”

Section: Introductionmentioning

confidence: 99%

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Effect of the plasma-chemical treatment of ZnO and NiO on their activity in the dehydrogenation of isopropanol

Danilova

Пылинина

Platonov

et al. 2015

Russ. J. Phys. Chem.

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Treating ZnO and NiO oxides with glow discharge oxygen plasma and high-frequency argon plasma is found to affect the catalytic activity of these oxides in the dehydrogenation reaction of isopropanol, leading to an increase in the conversion of alcohol and the yield of acetone. The increased activity of ZnO is due to the high number of acid sites induced by plasma-chemical treatment. With NiO, the increased activity results from the formation of new, more active sites with low experimental activation energy, rather than a change in the surface acidity.

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