The problem of anthropogenic CO₂ emissions has been recently attracting a lot of attention due to a dramatic rise of CO₂ in the atmosphere in the last few decades. The design of new catalysts with improved efficiency and selectivity that would enable low-cost CO₂ conversion to valuable chemicals is necessary for sustainable carbon-free economics. We aim to contribute to the development of a comprehensive atomistic understanding of CO₂ reaction mechanisms over non-metal and metal-oxide based catalysts under realistic reaction conditions.

Representative publications

Klyukin K. and Alexandrov V. “CO₂ Adsorption and Reactivity on Rutile TiO₂(110) in Water: An Ab Initio Molecular Dynamics Study.”
Journal of Physical Chemistry C 121, 10476–10483 (2017)