English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

In this study, we present the reaction mechanisms for CO 2  activation and reduction reactions using hafnium complex as a frustrated Lewis pair catalyst investigated using density functional theory (DFT) calculations. CO 2  activation reactions with different oxidation states of the catalyst were explored. The energy barriers for CO 2  activation with oxidised, single-electron reduced and two-electron reduced catalyst were calculated to be 17.18, 14.46 and 15.73 kcal/mol, respectively. The mechanisms of CO 2  reduction to CO and HCOO -  upon addition of HCl as a proton source were also studied. The activation energies to release CO and HCOO -  from the hafnium complex were calculated to be 9.05 and 75.34 kcal/mol, respectively. The results indicated that formate formation is unlikely. The overall analysis of the reaction mechanisms shows that the studied Hf complex effectively activates CO 2  and can also potentially reduce the activated CO 2  to CO.

Computational mechanistic insights into hafnium catalyzed CO 2 activation and reduction