The catalytic decomposition of nitrous oxide and the NO + CO reaction over Ni/Cu dilute and single atom alloy surfaces: first-principles microkinetic modelling

Journal article

N-heterocyclic carbenes (NHC) are widely used for the synthesis of transition metal catalysts and are highly modular to allow for catalyst tuning. In this work, bidentate NHC (RNHC2Me; R=aryl) nickel complexes were synthesized with varying wingtip substituents. Commercially available imidazoles with Br, CN, and OMe substituents at the para-aryl positions were reacted with dibromomethane to form new bis(imidazolium) salts. These bis(imidazolium) salt were then brought into an inert-atmosphere glovebox for deprotonation by KHMDS to form the bidentate carbene ligand and reacted with Ni(COD)2. The products were characterized by 1H NMR Spectroscopy,1H-1H Correlation Spectroscopy (COSY), and Infrared Spectroscopy. Preliminary experiments to test these complexes in reactions with NOx and C-F activation are presented

Authors: Papanikolaou, KG; Stamatakis, M

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Royal Society of Chemistry
• Journal: Catalysis Science & Technology
• Volume: 11
• Issue: 11
• Pages: 3681-3696
• Publication date: 2021-06-08
• DOI: 10.1039/d1cy00011j
• EISSN: 2044-4761
• ISSN: 2044-4753
• Language: English
• Keywords: Oxide; Density functional theory; Nitrous oxide; Physical chemistry; Inorganic chemistry; Computational chemistry; Catalysis; Organic chemistry; Decomposition; Atom (system on chip); Alloy; Chemistry