Electronic structure and activity of the iron- and nickel-containing catalysts for the hydrogenation of coal
Abstract
The paper represents the theoretical investigation of the electronic structure of Fe- and Ni-containing catalysts and the consideration of their comparative activity at the hydrogenation of coal organic mass. The electronic structure of FeO, FeS, FeS2, NiO and NiS with the minimum number of atoms of iron and nickel and active complexes with a hydrogen molecule were calculated by non empirical method of Hartri-Fock in SRT 6-311G basis. The comparative catalytic activity of these complexes was evaluated.
References
1. Gyulmaliev A.M., Golovin G.S., Gladun T.G. Theoretical bases of coal chemistry. [Teoreticheskiye osnovy khimii uglya]. Moscow: MSU, 2003. 556 p.
2. Gyulmaliev A.M., Gyulmalieva M.A., Maloletnev A.S., Shpirt M.Y. Electronic structure and catalytic properties of molybdenum sulfide the hydrogenation of coal. [Elektronnaya struktura i kataliticheskiye svoystva sul'fidov molibdena v protsesse gidrogenizatsii uglya] Khimia tverdogo topliva – Solid Fuel Chemistry, 2008, no 4. 27 p.
3. Kairbekov Zh.K., Emelyanova V.S., Zhubanov К.А., Myltykbaeva Zh.K., Baizhomartov B.B. Theory and practice of coal processing. [Teoriya i praktika pererabotki uglya] Аlmаty: Bilim, 2013. 496 p.
4. Kairbekov Zh.K., Myltykbaeva Zh.K., Kataeva К.К., Esenalieva M.Z. The industrial catalysts enlarged tests results in the butynediol-1,4 hydrogenation process. European Journal Of Natural History, 2012. P. 19-21
5. Kairbekov Zh.K., Eshova Z.T., Myltykbaeva Zh.К. Research of mechanochemical processing influence on process of coal hydrogenation. European Journal Of Natural History, 2012 no 5. P. 14-16
6. Kuznetsov B.N., Shchipko M.L., Kuznetsova S.A., Tarabanko V.E. New approaches in the processing of solid organic materials .[ Novyye podkhody v pererabotke tverdogo organicheskogo syr'ya.] – Novosibirsk: Nauka, 1991. 371 p.
7. Zekel L.A., Krasnobaeva N.V., Novikova M.E. i dr. Electronic structure of the elements in fossil coals [Elektronnaya struktura elementov v iskopayemykh uglyakh] Khimia tverdogo topliva – Solid Fuel Chemistry, 1987, no 4. 100 p.
8. Kairbekov Zh.K., Ryabikin Yu.A., Zashvara О.V., Eshova Z.T. Paramagnetic properties of brown coal of Kiyakti deposits before and after machining and electron beam irradiation. [Paramagnitnyye svoystva burogo uglya Kiyaktinskogo mestorozhdeniya do i posle yego mekhanoobrabotki i oblucheniya elektronami.]. Khimia tverdogo topliva – Solid Fuel Chemistry, 2011, no 2. P.41-43.
9. Kotton F., Uilkinson D. Advanced Inorganic Chemistry.[ Sovremennaya neorganicheskaya khimiya] – Moscow: Mir, 1969. 592 p.
10. Zamanov V.V., Krichko A.A., Ozerenko A.A. i dr. Processing of mixtures of benzene and crude coking tar distillates [Pererabotka smesey syrogo koksokhimicheskogo benzola i distillyatov smoly]. Khimia tverdogo topliva – Solid Fuel Chemistry, 2005, no 3. 67 p.
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License (CC BY-NC-ND 4.0) that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
