Atrak, Narges
(University of Iceland, School of Engineering and Natural Sciences, Faculty of Industrial Eng., Mechanical Eng. and Computer Science, 2023-03)
The main target of this thesis is to use density functional theory (DFT)-based simulations to
study electrochemical CO2 reduction reactions (CO2RR) on transition metal oxides (TMOs)
employing thermochemical model and computational hydrogen electrode. ...