Modeling of Crytical Steps of Conversion of Syntesis Gas into Alcohols on Modified Molybdenum Disulfide Catalysts Using DFT in Plane Wave Basis Set
- 作者: Permyakov E.A.1, Kogan V.M.1
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隶属关系:
- N.D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences
- 期: 卷 65, 编号 4 (2024)
- 页面: 442-450
- 栏目: ARTICLES
- URL: https://rjdentistry.com/0453-8811/article/view/684230
- DOI: https://doi.org/10.31857/S0453881124040055
- EDN: https://elibrary.ru/RIDMFL
- ID: 684230
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详细
The work discusses mechanistic aspects of higher alcohol syntesys on KCoMoS catalysts. A model of the active site is constructed and used in DFT calculations of surface species involved in highter alcohol synthesis. The activation energy of the key steps is found using NEB approach. Two main paths of C-O bond scissions are considered: the one involving formation of methyl and methylene intermidiates. Mechanism of the folloup chain growth is considered. The role of potassium is studied by comparing energy profiles of higher alcohol synthesis on active sites modified and not-modified by on pristine and potassium modified active sites. The most obvious effect of introduction of potassium into the model is stabilization of methilene intermidiate.
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作者简介
E. Permyakov
N.D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences
编辑信件的主要联系方式.
Email: permeakra@ioc.ac.ru
俄罗斯联邦, Moscow
V. Kogan
N.D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences
Email: permeakra@ioc.ac.ru
俄罗斯联邦, Moscow
参考
- Zaman S., Smith K.J. // Catal. Rev. Sci. Eng. 2012. V. 54. № 1. P. 41.
- Catalysis by transition metal sulphides: From molecular theory to industrial application. Eds. P. Raybaud, H. Toulhoat. Paris: Editions Technip, 2013.
- Daage M., Chianelli R.R. // J. Catal. 1994. V. 149. № 2. P. 414.
- Mom R.V., Louwen J.N., Frenken J.W.M., Groot I.M.N. // Nature Commun. 2019. V. 10. Art. 2546.
- Salazar N., Rangarajan S., Rodríguez-Fernández J., Mavrikakis M., Lauritsen J.V. // Nature Commun. 2020. V. 11. Art. 4369.
- Gandubert A.D., Krebs E., Legens C., Costa D., Guillaume D., Raybaud P. // Catal. Today. 2008. V. 130. № 1. P. 149.
- Topsøe H., Clausen B.S., Candia R., Wivel C., Mørup S. // J. Catal. 1981. V. 68. № 2. P. 433.
- Permyakov E.A., Dorokhov V.S., Maximov V.V., Nikulshin P.A., Pimerzin A.A., Kogan V.M. // Catal. Today. 2018. V. 305. P. 19.
- Kogan V.M., Rozhdestvenskaya N.N., Korshevets I.K. // Appl. Catal. A: Gen. 2002. V. 234. № 1–2. P. 207.
- Ishutenko D., Nikulshin P., Pimerzin A. // Catal. Today. 2016. V. 271. P. 16.
- Дорохов В.С., Ишутенко Д.И., Никульшин П.А., Коцарева К.В., Трусова Т.Н., Елисеев О.Л., Лапидус А.Л., Рождественская Н.Н., Коган В.М. // Кинетика и катализ. 2013. Т. 54. С. 253. (Dorokhov V.S., Bondarenko T.N., Eliseev O.L., Lapidus A.L., Rozhdestvenskaya N.N., Kogan V.M., Ishutenko D.I., Nikul'Shin P.A., Kotsareva K.V., Trusova E.A. // Kinet. Catal. 2013. V. 54. № 2. P. 243.)
- Коган В.М., Никульшин П.А., Дорохов В.С., Пермяков Е.А., Можаев А.В., Ишутенко Д.И., Елисеев О.Л., Рождественская Н.Н., Лапидус. А.Л. // Изв. АН. Серия хим. 2014. T. 63. № 2. С. 332. (Kogan V.M., Nikul’shin P.A., Dorokhov V.S., Permyakov E.A., Mozhaev A.V., Ishutenko D.., Eliseev O.L., Rozhdestvenskaya N.N., Lapidusa A.L. // Russ. Chem. Bull. 2014. V. 63. № 2. P. 332.)
- Maximov V.V., Permyakov E.A., Dorokhov V.S., Wang A., Kooyman P.J., Kogan V.M. // ChemCatChem. 2020. V. 12. P. 1443.
- Dorokhov V.S., Permyakov E.A., Nikulshin P.A., Maximov V.V., Kogan V.M. // J. Catal. 2016. V. 344. P. 841.
- Giannozzi P., Giannozzi P., Andreussi O., Brumme T., Bunau O., Nardelli M.B., Calandra M., Car R., Cavazzoni C., Ceresoli D., Cococcioni M., Colonna N., Carnimeo I., Corso A.В., de Gironcoli S., Delugas P., DiStasio R.A. Jr, Ferretti A., Floris A., Fratesi G., Fugallo G., Gebauer R., Gerstmann U., Giustino F., Gorni T., Jia J., Kawamura M., Ko H.-Y., Kokalj A., Küçükbenli E., Lazzeri M., Marsili M., Marzari N., Mauri F., Nguyen N.L., Nguyen H.-V., Otero-de-la-Roza A., Paulatto L., Poncé1 S., Rocca D., Sabatini D., Santra B., Schlipf M., Seitsonen A.P., Smogunov A., Timrov I., Thonhauser T., Umari P., Vast N., Wu X., Baroni S. // J. Phys. Condens. Matter. 2017. V. 29. P. 465901.
- Van Setten M.J., Giantomassi M., Bousquet E., Verstraete M.J., Hamann D.R., Gonze X., Rignanese G.-M. // Comput. Phys. Commun. 2018. V. 226. P. 39.
- Permyakov E.A., Maximov V.V., Kogan V.M. // Mendeleev Commun. 2021. V. 31. № 4. P. 532.
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