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Vinsamlegast notið þetta auðkenni þegar þið vitnið til verksins eða tengið í það: https://hdl.handle.net/1946/48616

Titill: 
  • Titill er á ensku Computational material discovery on TMCs for electrochemical CO2RR reduction reaction
Námsstig: 
  • Meistara
Leiðbeinandi: 
Útdráttur: 
  • Útdráttur er á ensku

    Capturing the emitted CO2 from the atmosphere and converting it electrochemically, through renewable energy, into usable products, i.e. synthetic fuels, is a promising tool for removing the industries´ unsustainable fossil-fuel dependency. Optimizing the electrochemical process for an efficient electrochemical conversion of CO2, i.e. by using suitable catalysts, is key to the technology’s scalability and function to replace fossil fuels and promote the use of renewable energy. Novel transition metal-based materials were investigated for the possibility of CO2 reduction reaction (CO2RR). The assessment parameters were based on energy efficiency, selectivity, activity and stability. Thermodynamically favorable reaction paths achievable under ambient conditions were explored for a total of seven materials, which were found stable. Considered CO2RR products were carbon monoxide, formic acid, methane, methanol and methanediol. The study found that the suitability for CO2RR is surface-type-dependent. The reason being that one surface type was more active for CO2RR due to different adsorption sites between CO2 and hydrogen. Most materials studied here showed sufficient stability, which was measured by analysis of the materials kinetic barrier for decomposition. A few of these explored materials were found to reduce CO2 to only one product as onset potentials needed to release the other considered products were comparatively high. The study concludes that these surfaces are promising for CO2RR and recommends further experimental investigation.

Styrktaraðili: 
  • Styrktaraðili er á ensku Partially funded by Reykjavík Energy (grant no. VOR23-85)
Samþykkt: 
  • 26.9.2024
URI: 
  • https://hdl.handle.net/1946/48616


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