Mechanism of Fischer–Tropsch Synthesis over Nanosized Catalyst Particles: Approaches and Problems of Ab Initio Calculations


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Аннотация

The main results of calculations of energy parameters performed by ab initio methods (DFT) for steps of the mechanism of Fischer–Tropsch synthesis involving cobalt- and iron-containing catalytic systems which have been published over the last decade and a half are analyzed. Primary attention is paid to the results somehow characterizing a transition from catalyst representation as crystallographically ideal surfaces of metals to the realistic models of nanoparticles both homogeneous crystallochemically and containing surface defects and/or heteroatoms. It is shown that little attention is given to the calculations of iron-containing catalysts compared with cobalt-containing ones and the calculations of chain growth steps compared with steps through formation of single-carbon compounds; the methodological problems of applying DFT to nanoparticles suspended in a liquid medium are highlighted.

Авторлар туралы

A. Kuzmin

Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences

Хат алмасуға жауапты Автор.
Email: kuzmin@ips.ac.ru
Ресей, Moscow, 119991

M. Kulikova

Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences

Email: kuzmin@ips.ac.ru
Ресей, Moscow, 119991

A. Maximov

Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences; Faculty of Chemistry, Moscow State University

Email: kuzmin@ips.ac.ru
Ресей, Moscow, 119991; Moscow, 119991

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