Hydrogen-assisted CO dissociation on FCC-Co{100} : DFT analysis and microkinetic interpretation

J.A. Berg, van den; I.M. Ciobica; M.A. Petersen; W.J. Rensburg, van

Hydrogen-assisted CO dissociation on FCC-Co{100} : DFT analysis and microkinetic interpretation

J.A. Berg, van den, I.M. Ciobica, M.A. Petersen, W.J. Rensburg, van

Inorganic Materials & Catalysis

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

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Abstract

A comparative study of the direct and hydrogen assisted CO dissociation pathways have been performed using DFT on the FCC-Co{l00} surface. An interpretation of the calculated energies is afforded by using the microkinetic approach. These results are analysed in the broader context of the related { 111 } surface to obtain a picture of catalytic behavior on a hypothetical cobalt particle consisting of flat surfaces. This approach clearly shows that the hydrogen assisted CO dissociation mechanism is an important contributor to the CO activation mechanism during the first step of Fischer-Tropsch synthesis.

Original language	English
Title of host publication	EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts
Pages	P7-2-
Publication status	Published - 2009
Event	conference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04 - Duration: 30 Aug 2009 → 4 Sept 2009

Conference

Conference	conference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04
Period	30/08/09 → 4/09/09
Other	EuropaCat IX : Catalysis for a sustainable world

Cite this

@inproceedings{8a6c8f80b579411fb461dc8ff3a28f19,

title = "Hydrogen-assisted CO dissociation on FCC-Co{100} : DFT analysis and microkinetic interpretation",

abstract = "A comparative study of the direct and hydrogen assisted CO dissociation pathways have been performed using DFT on the FCC-Co{l00} surface. An interpretation of the calculated energies is afforded by using the microkinetic approach. These results are analysed in the broader context of the related { 111 } surface to obtain a picture of catalytic behavior on a hypothetical cobalt particle consisting of flat surfaces. This approach clearly shows that the hydrogen assisted CO dissociation mechanism is an important contributor to the CO activation mechanism during the first step of Fischer-Tropsch synthesis.",

author = "{Berg, van den}, J.A. and I.M. Ciobica and M.A. Petersen and {Rensburg, van}, W.J.",

year = "2009",

language = "English",

pages = "P7--2--",

booktitle = "EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts",

note = "conference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04 ; Conference date: 30-08-2009 Through 04-09-2009",

}

Berg, van den, JA, Ciobica, IM, Petersen, MA & Rensburg, van, WJ 2009, Hydrogen-assisted CO dissociation on FCC-Co{100} : DFT analysis and microkinetic interpretation. in EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts. pp. P7-2-, conference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04, 30/08/09.

Hydrogen-assisted CO dissociation on FCC-Co{100} : DFT analysis and microkinetic interpretation. / Berg, van den, J.A.; Ciobica, I.M.; Petersen, M.A. et al.
EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts. 2009. p. P7-2-.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

TY - GEN

T1 - Hydrogen-assisted CO dissociation on FCC-Co{100} : DFT analysis and microkinetic interpretation

AU - Berg, van den, J.A.

AU - Ciobica, I.M.

AU - Petersen, M.A.

AU - Rensburg, van, W.J.

PY - 2009

Y1 - 2009

N2 - A comparative study of the direct and hydrogen assisted CO dissociation pathways have been performed using DFT on the FCC-Co{l00} surface. An interpretation of the calculated energies is afforded by using the microkinetic approach. These results are analysed in the broader context of the related { 111 } surface to obtain a picture of catalytic behavior on a hypothetical cobalt particle consisting of flat surfaces. This approach clearly shows that the hydrogen assisted CO dissociation mechanism is an important contributor to the CO activation mechanism during the first step of Fischer-Tropsch synthesis.

AB - A comparative study of the direct and hydrogen assisted CO dissociation pathways have been performed using DFT on the FCC-Co{l00} surface. An interpretation of the calculated energies is afforded by using the microkinetic approach. These results are analysed in the broader context of the related { 111 } surface to obtain a picture of catalytic behavior on a hypothetical cobalt particle consisting of flat surfaces. This approach clearly shows that the hydrogen assisted CO dissociation mechanism is an important contributor to the CO activation mechanism during the first step of Fischer-Tropsch synthesis.

M3 - Conference contribution

SP - P7-2-

BT - EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts

T2 - conference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04

Y2 - 30 August 2009 through 4 September 2009

ER -

Hydrogen-assisted CO dissociation on FCC-Co{100} : DFT analysis and microkinetic interpretation

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