Table 3 The catalytic performance of materials which contain the sites from larger l(C–O)) or/and smaller OCO subgroups.

From: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

Material

Catalytic reaction

CO2 adsorption energies, eV

Belong to subgroups

NaNbO3

Photocatalytic CO2 reduction with ~70% of CO selectivity46, 48

−0.77 to −0.81

Materials with sites from l(C–O) > 1.30 Å subgroup and OCO < 132° subgroup with Sabatier principle constraint

LaAlO3

Dry reforming of methane with Ni-nanoparticles; performance is higher than for Ni-La2O3 and Ni-Al2O345

−1.17

 

KNbO3

Photocatalytic reduction of CO2 into CH4 as a composite with Pt/g-C3N4; significant improvement of activity when compared to Pt/g-C3N4; Pt-KNbO3 is ~2.5 times more photoactive than Pt-NaNbO346, 47

−0.56 to −0.68

 

CaTiO3

CO2 hydrogenation under UV-irradiation, although activity is not very high51, 57; twice higher activity with Ni-nanoparticles57

up to −2.70

Materials with sites from l(C–O) > 1.30 Å subgroups and from OCO < 132° subgroup without Sabatier principle constraint

CaZrO3, SrZrO3, BaZrO3, SrTiO3

Reverse water gas-shift reaction (RWGS) under 700–1100 °C49

up to −2.75

 

SrTiO3

Photocatalytic CO2 methanation with Pt, Au-nanoparticles, significant decrease of activity during reaction50

up to −2.40

 

YInO3a

No activity observed in photocatalytic CO2 conversion52

−1.16–−1.47

Materials with sites only from OCO < 132° subgroup without Sabatier principle constraint

CaO, SrO, BaO, Na2O

Strong carbonation, candidate materials for carbon capture and storage (CCS)44

−1.60 to −3.57

 

La2O3

Dry reforming of methane with supported Ni-nanoparticles; lower performance than on Ni-LaAlO345 and on some other supported catalysts54 at 700 and 250 °C correspondingly

−2.14 to −3.11

 

CaO

Twice smaller reaction rate in CO2 reforming of methane reaction with supported Ni-nanoparticles than on Ni-La2O358 at 750 °C

−1.60 to −3.42

 

Ga2O3

Electrochemical reduction of CO2 to formic acid59; (photo)catalytic hydrogenation of CO260

−0.74 to −1.34

Materials with sites from OCO < 132° subgroup with Sabatier principle constraint

Al2O3

Dry reforming of methane with supported Ni-nanoparticles61; lower performance than on Ni-LaAlO345

−0.87

 
  1. aMaterials with sites also from OCO < 132° subgroup with Sabatier principle constraint.