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Shamsiyev, R. S.; Perepelkova, T. I.; Mal'kov, A. A.; Romm, I. P.; Belov, A. P.

doi:10.1023/a:1014275916380

Cited by 6 publications

(1 citation statement)

References 3 publications

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“…The PBE exchange correlation functional including electron density gradient [9] was used as a density functional. We used this method for calculations of Pd clusters [10,11] and Ni complexes [12]. The CCSD (coupled cluster) method was used to more accurately calculate the energy characteristics of non interacting products (with respect to the reagents).…”

Section: Introductionmentioning

confidence: 99%

The influence of metal and carrier natures on the effectiveness of catalysts of the deoxygenation of fatty acids into hydrocarbons

Berenblyum

Шамсиев

Podoplelova

et al. 2012

Russ. J. Phys. Chem.

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The activity and selectivity of palladium, copper, platinum, and nickel catalysts in the decarbon ylation of stearic acid into hydrocarbons were studied at a 14 atm hydrogen pressure and temperatures of 300-350°C. If γ alumina was used as a carrier, the catalysts formed the series Pd > Cu > Pt > Ni according to desired product yields. Quantum chemical simulation was performed to show that the free energy of acti vation increased in the same series. The same metals deposited on mixed tungsten and zirconium oxides cat alyzed decarbonylation with a low yield of C 17 hydrocarbons, likely because such a superacidic carrier could catalyse cracking of olefins or their oligomers formed.

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Section: Introductionmentioning

confidence: 99%