Research Article: Uppsala University (Sweden)

NordCO2 PI Sascha Ott and postdoctoral fellow Maxime Laurans have prepared a new manuscript which has been accepted for publication. Congratulations to both!

Photoelectrochemical CO2 reduction is a promising approach for renewable fuel generation and to reduce greenhouse gas emissions. Owing to their synthetic tunability, molecular catalysts for the CO2 reduction reaction can give rise to high product selectivity. In this context, a RuII complex [Ru(HO-tpy)(6-mbpy)(NCCH3)]2+ (HOtpy = 4’-hydroxy-2,2’:6’,2’’-terpyridyne; 6-mbpy = 6-methyl-2,2’-bipyridine) was immobilized on a thin SiOx layer of a p-Si electrode that was decorated with a bromide-terminated molecular layer. Following characterisation of the assembled photocathodes by X-ray photoelectron spectroscopy and ellipsometry, PEC experiments demonstrate electron transfer from the p-Si to the Ru complex through the native oxide layer under illumination and a cathodic bias. A state-of-the-art photovoltage of 570 mV was determined by comparison with an analogous n-type Si assembly. While the photovoltage of the modified photocathode is promising for future photoelectrochemical CO2 reduction and the p-Si/SiOx junction seems to be unchanged during the PEC experiments, a fast desorption of the molecular Ru complex was observed. An in-depth investigation of the cathode degradation in comparison with reference materials highlights the role of the hydroxyl functionality of the Ru complex to ensure its grafting on the substrate. In contrast, an essential role of the bromide function on the Si substrate designed to engage with the hydroxyl group of the Ru complex in an SN2-type reaction could not be established.

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You can find a list of publications by NordCO2 on our Publications page.


Monthly Seminar: June 2021

This month’s occurrence of our NordCO2 Monthly Seminars series is organised by UiT the Arctic University of Norway and hosted by NordCO2 PI Assoc. Prof. Kathrin H. Hopmann. The event features a lecture by NordCO2 Associated PI and Assoc. Prof. Nina Lock from Aarhus University, titled “Metal-organic frameworks for electrocatalytic CO2 reduction”, followed by a Q&A session. The seminar is open to all!

For more details as well as registration, see our Activities page.

New research article from KTH, Sweden

NordCO2 PI Mårten S. G. Ahlquist and collaborators have recently published an article presenting DFT calculations for the steps of the mechanism of the Ir/Co-catalyzed photocarboxylation of alkynes. Their work highlights the importance of electron transfer during the rate limiting step of the reaction.

Abstract Image

Photocarboxylation of alkyne with carbon dioxide represents a highly attractive strategy to prepare functionalized alkenes with high efficiency and atomic economy. However, the reaction mechanism, especially the sequence of elementary steps (leading to different reaction pathways), reaction modes of the H-transfer step and carboxylation step, spin and charge states of the cobalt catalyst, etc., is still an open question. Herein, density functional theory calculations are carried out to probe the mechanism of the Ir/Co-catalyzed photocarboxylation of alkynes. The overall catalytic cycle mainly consists of four steps: reductive-quenching of the Ir catalyst, hydrogen transfer (rate-determining step), outer sphere carboxylation, and the final catalyst regeneration step. Importantly, the cobalt catalyst can facilitate the H-transfer by an uncommon hydride coupled electron transfer (HCET) process. The pivotal electron delivery effect of the Co center enables a facile H-transfer to the α-C(alkyne) of the aryl group, resulting in the high regioselectivity for β-carboxylation.

Read at:

You can find a list of publications by NordCO2 on our Publications page.

Post-doc Position in Computational Chemistry: CO2 activation


Are you our new colleague?

We are pleased to announce the opening of a 2-year postdoc position within the CHOCO group on the topic of “New Reactions for CO2 Activation”. We are looking to fill the position as soon as possible, so prepare to 

pack your bags and start your arctic adventure in the beautiful city of Tromsø!

Field of Research:
The Postdoctoral Research Fellow  will use quantum chemical methods (standard density

functional theory and ab initio molecular dynamics) to model molecules and reactions and to propose promising new molecules for activation of CO2, especially towards enantioselective carbon-carbon bond formation. The work will be performed in close collaboration with experimental organic chemists. The Postdoctoral Fellow will be located at the Dept. of Chemistry and will become a member of an enthusiastic interdisciplinary research team, which combines computational and organic chemistry tools in the development of novel catalysts (group website:

The candidate can expect to be involved in the supervision of Master and PhD students in the group in an amount equivalent to maximum 10 % of a full-time employment.

For more details and application see:

Monthly Seminar: May 2021

This month’s occurrence of our NordCO2 Monthly Seminars series is organised by the University of Oslo and hosted by our leader Assoc. Prof. Ainara Nova. The event includes a lecture by Dr. Aleix Comas-Vives from the University of Barcelona, titled “Theory-Aided Comprehension of CO2 Conversion on Heterogeneous Catalysts”, as well as a talk by NordCO2 PhD student Ebrahim Tayyebi from the Univesity of Iceland.

For more details as well as registration, see our Activities page.