Site-dependent reactivity of MoS
Journal
Nature communications
ISSN: 2041-1723
Titre abrégé: Nat Commun
Pays: England
ID NLM: 101528555
Informations de publication
Date de publication:
31 Aug 2020
31 Aug 2020
Historique:
received:
28
04
2020
accepted:
06
08
2020
entrez:
2
9
2020
pubmed:
2
9
2020
medline:
2
9
2020
Statut:
epublish
Résumé
The catalytically active site for the removal of S from organosulfur compounds in catalytic hydrodesulfurization has been attributed to a generic site at an S-vacancy on the edge of MoS
Identifiants
pubmed: 32868769
doi: 10.1038/s41467-020-18183-4
pii: 10.1038/s41467-020-18183-4
pmc: PMC7459117
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
4369Subventions
Organisme : Det Frie Forskningsråd (Danish Council for Independent Research)
ID : 12-133790
Références
Toulhoat, H., Raybaud, P. (eds). Catalysis by Transition Metal Sulphides (Editions Technip, Paris, 2013).
Topsøe, H., Clausen, B. S., Massoth, F. E. Hydrotreating Catalysis Vol. 11 (Springer Verlag, Berlin, Heidelberg, 1996).
Salmeron, M., Somorjai, G. A., Wold, A., Chianelli, R. & Liang, K. S. The adsorption and binding of thiophene, butene and H
Daage, M. & Chianelli, R. R. Structure-function relations in molybdenum sulfide catalysts: the “rim-edge” model. J. Catal. 149, 414–427 (1994).
Raybaud, P., Hafner, J., Kresse, G., Kasztelan, S. & Toulhoat, H. Ab initio study of the H
Lauritsen, J. V. et al. Hydrodesulfurization reaction pathways on MoS
Hansen, L. P. et al. Atomic-scale edge structures on industrial-style MoS
Lauritsen, J. V. & Besenbacher, F. Atom-resolved scanning tunneling microscopy investigations of molecular adsorption on MoS
Baubet, B. et al. Quantitative two-dimensional (2D) morphology-selectivity relationship of CoMoS nanolayers: a combined high-resolution high-angle annular dark field scanning transmission electron microscopy (HR HAADF-STEM) and density functional theory (DFT) study. ACS Catal. 6, 1081–1092 (2016).
Rangarajan, S. & Mavrikakis, M. On the preferred active sites of promoted MoS
Topsøe, N. Y. et al. Spectroscopy, microscopy and theoretical study of NO adsorption on MoS
Topsøe, N.-Y. & Topsøe, H. Characterization of the structures and active sites in sulfided Co-Mo/Al
Travert, A. et al. CO adsorption on CoMo and NiMo sulfide catalysts: a combined IR and DFT study. J. Phys. Chem. B 110, 1261–1270 (2006).
pubmed: 16471673
Chen, J., Maugé, F., El Fallah, J. & Oliviero, L. IR spectroscopy evidence of MoS
McCarty, K. F. & Schrader, G. L. Deuterodesulfurization of thiophene: an investigation of the reaction mechanism. J. Catal. 103, 261–269 (1987).
Raybaud, P., Hafner, J., Kresse, G. & Toulhoat, H. Adsorption of thiophene on the catalytically active surface of MoS
van der Meer, Y., Hensen, E. J. M., van Veen, J. A. R. & van der Kraan, A. M. Characterization and thiophene hydrodesulfurization activity of amorphous-silica-alumina-supported NiW catalysts. J. Catal. 228, 433–446 (2004).
Cristol, S., Paul, J.-F., Schovsbo, C., Veilly, E. & Payen, E. DFT study of thiophene adsorption on molybdenum sulfide. J. Catal. 239, 145–153 (2006).
Moses, P. G., Hinnemann, B., Topsøe, H. & Nørskov, J. K. The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS
Jin, Q. et al. A theoretical study on reaction mechanisms and kinetics of thiophene hydrodesulfurization over MoS
Bataille, F. et al. Alkyldibenzothiophenes hydrodesulfurization-promoter effect, reactivity, and reaction mechanism. J. Catal. 191, 409–422 (2000).
Grange, P. Catalytic hydrodesulfurization. Catal. Rev. 21, 135–181 (1980).
Li, S., Liu, Y., Feng, X., Chen, X. & Yang, C. Insights into the reaction pathway of thiophene hydrodesulfurization over corner site of MoS
Paul, J. F. & Payen, E. Vacancy formation on MoS
Rangarajan, S. & Mavrikakis, M. DFT insights into the competitive adsorption of sulfur- and nitrogen-containing compounds and hydrocarbons on Co-promoted molybdenum sulfide catalysts. ACS Catal. 6, 2904–2917 (2016).
Byskov, L. S., Nørskov, J. K., Clausen, B. S. & Topsøe, H. DFT calculations of unpromoted and promoted MoS
Helveg, S. et al. Atomic-scale structure of single-layer MoS
pubmed: 11017413
Schweiger, H., Raybaud, P., Kresse, G. & Toulhoat, H. Shape and edge sites modifications of MoS
Bollinger, M. V., Jacobsen, K. W. & Nørskov, J. K. Atomic and electronic structure of MoS
Lauritsen, J. V. et al. Atomic-scale insight into structure and morphology changes of MoS
Dinter, N. et al. Temperature-programmed reduction of unpromoted MoS
Sharma, L., Upadhyay, R., Rangarajan, S. & Baltrusaitis, J. Inhibitor, Co-catalyst, or Co-reactant? Probing the different roles of H
Rosen, A. S., Notestein, J. M. & Snurr, R. Q. Comprehensive phase diagrams of MoS
Bruix, A., Lauritsen, J. V. & Hammer, B. Effects of particle size and edge structure on the electronic structure, spectroscopic features, and chemical properties of Au(111)-supported MoS
pubmed: 27076269
Saric, M., Rossmeisl, J. & Moses, P. G. Modeling the active sites of Co-promoted MoS
pubmed: 28009026
Topsøe, H. et al. The role of reaction pathways and support interactions in the development of high activity hydrotreating catalysts. Catal. Today 107-08, 12–22 (2005).
Hermann, N., Brorson, M. & Topsøe, H. Activities of unsupported secand transition series sulfides for hydrodesulfurization of sterically hinderede 4,6-dimethylbenzothiophene and of unsubtituted dibenzothiophene. Catal. Lett. 65, 169–174 (2000).
Morales-Valencia, E. M., Castillo-Araiza, C. O., Giraldo, S. A. & Baldovino-Medrano, V. G. Kinetic assessment of the simultaneous hydrodesulfurization of dibenzothiophene and the hydrogenation of diverse polyaromatic structures. ACS Catal. 8, 3926–3942 (2018).
Li, X., Wang, A. J., Egorova, M. & Prins, R. Kinetics of the HDS of 4,6-dimethyldibenzothiophene and its hydrogenated intermediates over sulfided Mo and NiMo on γ-Al
Schachtl, E., Yoo, J. S., Gutiérrez, O. Y., Studt, F. & Lercher, J. A. Impact of Ni promotion on the hydrogenation pathways of phenanthrene on MoS
Knudsen, K. G., Cooper, B. H. & Topsøe, H. Catalyst and process technologies for ultra low sulfur diesel. Appl. Catal. A 189, 205–215 (1999).
Choudhary, T. V., Parrott, S. & Johnson, B. Unraveling heavy oil desulfurization chemistry: targeting clean fuels. Environ. Sci. Technol. 42, 1944–1947 (2008).
pubmed: 18409618
Rota, F. & Prins, R. Role of hydrogenolysis and nucleophilic substitution in hydrodenitrogenation over sulfided NiMo/γ-Al
Prins, R. Catalytic hydrodenitrogenation. Adv. Catal. 46, 399–464 (2002).
Gutiérrez, O. Y. et al. Effects of the support on the performance and promotion of (Ni)MoS
Albersberger, S. et al. Simultaneous hydrodenitrogenation and hydrodesulfurization on unsupported Ni-Mo-W sulfides. Catal. Today 297, 344–355 (2017).
Lauritsen, J. V. et al. Size-dependent structure of MoS
pubmed: 18654208
Bruix, A. et al. In situ detection of active edge sites in single-layer MoS
pubmed: 26203593
Lauritsen, J. V. et al. Size-dependent structure of MoS
pubmed: 18654208
Grønborg, S. S. et al. Visualizing hydrogen-induced reshaping and edge activation in MoS
pubmed: 29880841
pmcid: 5992198
Mom, R. V., Louwen, J. N., Frenken, J. W. M. & Groot, I. M. N. In situ observations of an active MoS
pubmed: 31186420
pmcid: 6560102
Schweiger, H., Raybaud, P., Kresse, G. & Toulhoat, H. Shape and edge sites modifications of MoS
Lauritsen, J. V. & Besenbacher, F. Model catalyst surfaces investigated by scanning tunneling microscopy. Adv. Catal. 50, 97–143 (2006).
Kresse, G. & Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci., 6, 15–50 (1996).
Kresse, G. & Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).
pubmed: 10062328
Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 132, 154104 (2010).
pubmed: 20423165
Rangarajan, S. & Mavrikakis, M. Adsorption of nitrogen- and sulfur-containing compounds on NiMoS for hydrotreating reactions: a DFT and vdW-corrected study. AIChE J. 61, 4036–4050 (2015).
Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976).
Henkelman, G., Uberuaga, B. P. & Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901–9904 (2000).