Computational and experimental study of the second metal effect on the structure and properties of bi-metallic MeMoS-sites in transition metal sulfide catalysts

Computational and experimental study of the second metal effect on the structure and properties of bi-metallic MeMoS-sites in transition metal sulfide catalysts Full article

Journal

Catalysis Today
ISSN: 0920-5861 , E-ISSN: 1873-4308

Output data

Year: 2018, Volume: 305, Pages: 19-27 Pages count : 9 DOI: 10.1016/j.cattod.2017.10.041

Authors

Permyakov E.A. ¹ , Dorokhov V.S. ¹ , Maximov V.V. ¹ , Nikulshin P.A. ² , Pimerzin A.A. ² , Kogan V.M. ¹

Affiliations

1	Zelinsky Institute of Organic Chemistry RAS, Moscow, Leninsky Prospect, 47, Russia
2	Samara State Technical University, Samara, Molodogvardiyskaya st. 244, Russia

Bimetallic (Me)MoS2 (Me = Nb, Fe, Co, Ni) sulfide systems, both modified and non-modified by potassium, were investigated by the DFT method. Geometric and electronic structures of active sites were compared in terms of CO and hydride hydrogen adsorption. Most of the studied metals are electron density acceptors on the S-edge of the crystallite, which inhibits hydride hydrogen adsorption and deactivates the S-edge. The CO adsorption energy on the Me-edge decreased in the order Fe > Co > Ni. Computational data were verified by experimental tests in syngas conversion. Modification by potassium was shown to hinder σ-bonding of the adsorbed molecule and to stabilize hydride hydrogen.

Permyakov E.A. , Dorokhov V.S. , Maximov V.V. , Nikulshin P.A. , Pimerzin A.A. , Kogan V.M.
Computational and experimental study of the second metal effect on the structure and properties of bi-metallic MeMoS-sites in transition metal sulfide catalysts
Catalysis Today. 2018. V.305. P.19-27. DOI: 10.1016/j.cattod.2017.10.041 WOS Scopus OpenAlex

Web of science:	WOS:000425550100004
Scopus:	2-s2.0-85035124969
OpenAlex:	W2769800919

DB	Citing
OpenAlex	24
Scopus	23
Web of science	23