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Study of Hydrodesulfurization by Transition Metal Sulfides by Means of the Laplacian of the Electronic Charge Density
Author(s) -
Aray Yosslen,
Rodríguez Jesus
Publication year - 2001
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20011015)2:10<599::aid-cphc599>3.0.co;2-g
Subject(s) - hydrodesulfurization , thiophene , isotropy , charge (physics) , transition metal , charge density , sulfur , laplace operator , atom (system on chip) , materials science , chemical physics , metal , catalysis , condensed matter physics , physics , chemistry , quantum mechanics , computer science , organic chemistry , metallurgy , embedded system
The typical volcano plot for the catalytic hydrodesulfurization activity of transition metal sulfides (TMSs) results from different nature of the TM−S interactions in layered and isotropic TMSs. This was the conclusion of a topological analysis of the Laplacian of the electronic charge density of 4d TMSs. For layered TMSs (for example MoS 2 ), the S atom of thiophene interacts with a local charge concentration on the TM (as shown in the picture) whereas in the case of isotropic TMSs, such as RuS 2 , it interacts with a local charge minimum.