Jump to main content
Jump to site search

Issue 31, 2013
Previous Article Next Article

The reduction of carbon dioxide in iron biocatalyst catalytic hydrogenation reaction: a theoretical study

Author affiliations

Abstract

The reaction mechanism of CO2 hydrogenation catalyzed by [FeH(PP3)]BF4 (PP3 = P(CH2CH2PPh2)3) had been investigated by DFT calculations. Our calculations indicated that the reduction of carbon dioxide could be carried out via two spin states, the high-spin (HS) triplet state and the low-spin (LS) singlet state. The minimum energy crossing points (MECPs) on the seam of two intersecting PESs (potential energy surfaces) were searched out. Some interesting phenomena, such as the open-loop phenomenon, and the O-rebound process, were demonstrated to be the important causes of the spin crossover. All these calculations gave us insight into the essence of the related experiment from the macro point of view, and helped to verify which spin states the related complexes pertinent were in. All of these researches would help advance the development of efficient and structurally tailorable CO2 hydrogenation catalysts.

Graphical abstract: The reduction of carbon dioxide in iron biocatalyst catalytic hydrogenation reaction: a theoretical study

Back to tab navigation

Supplementary files

Publication details

The article was received on 02 Feb 2013, accepted on 22 May 2013 and first published on 22 May 2013


Article type: Paper
DOI: 10.1039/C3DT50337B
Citation: Dalton Trans., 2013,42, 11186-11193
  •   Request permissions

    The reduction of carbon dioxide in iron biocatalyst catalytic hydrogenation reaction: a theoretical study

    L. Yang, H. Wang, N. Zhang and S. Hong, Dalton Trans., 2013, 42, 11186
    DOI: 10.1039/C3DT50337B

Search articles by author

Spotlight

Advertisements