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Sun, X. (author), Wang, R. (author), Ould-Chikh, Samy (author), Osadchii, D. (author), Li, G. (author), Aguilar-Tapia, Antonio (author), Hazemann, Jean-Louis (author), Kapteijn, F. (author), Gascon Sabate, J. (author)
Mesoporous nitrogen-doped carbon nanoparticles with atomically dispersed iron sites (named mesoNC-Fe) are synthesized via high-temperature pyrolysis of an Fe containing ZIF-8 MOF. Hydrolysis of tetramethyl orthosilicate (TMOS) in the MOF framework prior to pyrolysis plays an essential role in maintaining a high surface area during the...
journal article 2019
document
Li, G. (author), Vollmer, I. (author), Liu, C. (author), Gascon Sabate, J. (author), Pidko, E.A. (author)
Mo/ZSM-5 is one of the most studied and efficient catalysts for the dehydroaromatization of methane (MDA), but the mechanism of its operation remains controversial. Here, we combine an ab initio thermodynamic analysis with a comprehensive mechanistic density functional theory study to address Mo-speciation in the zeolite and identify the...
journal article 2019
document
Vollmer, I. (author), Kosinov, N. (author), Szecsenyi, Agnes (author), Li, G. (author), Yarulina, I. (author), Abou-Hamad, Edy (author), Gurinov, Andrei (author), Ould-Chikh, Samy (author), Aguilar-Tapia, Antonio (author), Hazemann, Jean-Louis (author), Pidko, E.A. (author), Hensen, Emiel J M (author), Kapteijn, F. (author), Gascon Sabate, J. (author)
The active sites on the methane dehydroaromatization (MDA) catalyst Mo/HZSM-5 are very hard to characterize, because they are present in various geometries and sizes and only form under reaction conditions with methane at 700 °C. To address these issues an experimental strategy is presented that enables distinguishing different active sites...
journal article 2019
document
Szécsényi, A. (author), Khramenkova, E. (author), Chernyshov, Ivan Yu (author), Li, G. (author), Gascon Sabate, J. (author), Pidko, E.A. (author)
Linear energy scaling laws connect the kinetic and thermodynamic parameters of key elementary steps for heterogeneously catalyzed reactions over defined active sites on open surfaces. Such scaling laws provide a framework for a rapid computational activity screening of families of catalysts, but they also effectively impose a fundamental...
journal article 2019
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