Understanding CO2 conversion into hydrocarbons via a photoreductive process supported on the Cu2

Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study

“…As a final remark, it is worth mentioning that the feasibility of the CO 2 transformation into the carbon compounds may be assessed from the activation energies obtained theoretically via the string methodology. In this respect, we performed a comparison with respect to other metal oxide catalysts previously studied somewhere else [17] , [42] , [43] , [44] , [45] . In particular, some analogous catalysts are presented in Table S8 of SI.…”

Investigation of Pyridine as a Cocatalyst for the CO2 Reduction Reaction on the Cu2O Cathode Surface

“…The top surface of the stoichiometric slab model exposes coordinatively unsaturated oxygen (O CUS ) and copper (Cu CUS ) ions. This specific termination was experimentally characterized, , which is widely observed in experiments ,− and used in theoretical studies. − A stoichiometric and nonpolar surface is also well-known to be stable. , A vacuum space of 20 Å was inserted on the surface between the O atoms at the top of the slab and the capping pseudo-H atoms at the bottom of the slab’s periodic image. The capping pseudo-H atoms were relaxed relative to the fixed slab, and then, the atoms of the bottom Cu–O layer were frozen in their bulk positions as well as the pseudo-H layer in the subsequent geometry optimizations of the slab with adsorbates.…”

Simultaneous N2O Reduction and CO Oxidation over Pristine and Doped Molybdenum Phosphide (001) Surfaces: A Density Functional Theory Study

“…The Vanderbilt ultrasoft pseudopotentials were employed to describe inert core electrons with a plane-wave energy cutoff of 400 eV. , The calculations were performed on a 3 × 2 × 1 supercell, and a vacuum region of 10 Å was introduced to eliminate spurious interactions between molecules and their periodic images. The MoP (001) surface as cleaved from the optimized bulk geometry was allowed to relax until the electronic energies were converged to within 10 –4 Ry with an ionic convergence limit of 10 –3 Ry bohr –1 . A 3 × 3 × 1 Monkhorst Pack k -point sampling was used for all the optimization calculations, while a denser 7 × 7 × 1 k -point mesh was employed for calculating the electronic properties such as the energy band structure, charge transfer, and PDOS plots, etc.…”