Table 4 Best materials and surface cuts for CO₂ activation according to the l(C–O) and OCO indicators.

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

Material	Surface cut	l(C–O), Å	OCO, degree	E_ads, eV	In l(C–O) > 1.30 Å subgroup	In OCO < 132° c. subgroup
According to l(C–O) indicator
NaSbO₃	100	1.370	125.21	−1.32	Yes	Yes
Ga₂O₃	212	1.365	124.57	−1.34		Yes
NaSbO₃	010	1.365	125.95	−1.09	Yes	Yes
LiSbO₃	010	1.359	126.66	−1.04		Yes
NaNbO₃	100	1.353	125.87	−0.78	Yes	Yes
ScAlO₃	010	1.351	127.25	−1.18		Yes
KSbO₃	110	1.345	128.54	−0.72	Yes	Yes
LiNbO₃	100	1.344	126.23	−0.87
NaNbO₃	010	1.344	126.85	−0.77	Yes	Yes
InScO₃	121	1.342	126.26	−1.23
CsNbO₃	100	1.34	126.6	−0.87	Yes
RbNbO₃	111	1.338	126.61	−1.37	Yes	Yes
CsNbO₃	010	1.336	126.23	−1.11	Yes
MgSnO₃	100	1.334	119.84	−1.58
GaAlO₃	100	1.332	129.12	−1.02		Yes
CaGeO₃	001(GeO₂-term.)	1.331	127.65	−0.75
InAlO₃-or.	121	1.33	130.09	−1.02
ScAlO₃	121	1.328	131.61	−0.86
GaInO₃	110	1.327	126.98	−1.34	Yes
LaAlO₃	110	1.327	129.38	−1.17	Yes	Yes
CsVO₃	110	1.327	126.1	−0.72	Yes
KNbO₃	110	1.327	128.49	−0.68	Yes	Yes
RbVO₃	110	1.326	126.04	−1.14
Ga₂O₃	110	1.325	127.76	−1.09		Yes
NaVO₃	110	1.324	127.12	−0.755	Yes
NaNbO₃	110	1.322	128.14	−0.805	Yes	Yes
InAlO₃-rh.	110	1.318	126.83	−0.73	Yes	Yes
LaGaO₃	100	1.317	125.29	−0.97	Yes
ScGaO₃	010	1.314	124.68	−1.06		Yes
GaInO₃	120	1.313	118.41	−1.43	Yes	Yes
MgGeO₃-tetr.	001(GeO₂-term.)	1.312	126.18	−1.35
ScAlO₃	100	1.312	122.28	−1.89		Yes
YAlO₃	011	1.312	127.26	−1.18	Yes	Yes
InScO₃	110	1.31	122.28	−1.54		Yes
In₂O₃	111	1.309	128.44	−0.65
InAlO₃-or.	110	1.309	127.2	−0.66		Yes
YAlO₃	100	1.308	123.82	−1.305	Yes	Yes
InScO₃	110(In₂O₃-term.)	1.305	124.92	−1.57		Yes
YGaO₃	100	1.305	124.76	−1.23
In₂O₃	110	1.301	125.86	−1.00
Sc₂O₃	111	1.301	130.43	−0.885
LaGaO₃	110	1.301	128.88	−0.83	Yes	Yes
LaScO₃	100	1.301	123.6	−1.53	Yes
according to OCO indicator
CaSiO₃	001(CaO-term.)	1.290	118.84	−1.54
SrSiO₃	001(SrO-term.)	1.295	119.10	−1.66
CaGeO₃	001(CaO-term.)	1.288	120.88	−1.94
Ga₂O₃	212	1.297	121.21	−1.53
InScO₃	110	1.292	121.23	−1.88
InScO₃	100	1.277	121.40	−1.74
RbVO₃	100	1.283	121.64	−0.53
In₂O₃	110	1.280	122.52	−1.57
InScO₃	110(In₂O₃-term.)	1.284	122.80	−1.78
SrGeO₃	100(SrO-term.)	1.277	122.90	−1.70
TiO₂-rutile	100	1.276	123.61	−1.05
ZrO₂	111	1.280	123.72	−0.92
BaSnO₃	001(BaO-term.)	1.267	123.80	−1.89
ScGaO₃	110	1.292	123.85	−1.22
ZrO₂	011	1.264	124.06	−0.72
LiVO₃	110	1.295	124.76	−0.70
NaNbO₃	010	1.273	125.00	−1.66
MgTiO₃	012	1.295	125.16	−1.47
InAlO₃-or.	010	1.284	125.30	−0.82		Yes
YInO₃	100	1.293	125.69	−1.47
KNbO₃	010	1.277	125.97	−1.52
InAlO₃-or.	110	1.278	126.04	−0.90
ScAlO₃	110	1.277	126.10	−1.33
Al₂O₃	012	1.265	126.46	−0.87		Yes
Sc₂O₃	110	1.265	126.47	−1.14
CaSiO₃	110(CaO-term.)	1.278	126.49	−1.44
LaInO₃	100	1.287	127.13	−1.27
Sc₂O₃	111	1.265	127.49	−0.95
YInO₃	110	1.298	127.61	−1.22		Yes
ScAlO₃	121	1.268	127.73	−0.755
MgTiO₃	001	1.265	127.85	−1.37
BaGeO₃	001(BaO-term.)	1.270	128.50	−1.80
SrTiO₃	001(TiO₂-term.)	1.266	128.53	−1.92
ZnO	10–10	1.270	128.60	−1.005
YGaO₃	110	1.263	128.68	−1.60
SrSnO₃	001(SnO₂-term.)	1.273	128.90	−1.64
Sc₂O₃	001	1.289	128.90	−1.70
MgGeO₃	001	1.260	128.93	−1.09
CaO	001	1.262	129.20	−1.60
Al₂O₃	001	1.283	129.22	−1.315
BaSnO₃	001(SnO₂-term.)	1.270	129.50	−1.87
CaSnO₃	001(SnO₂-term.)	1.272	130.09	−1.32
KVO₃	010	1.267	130.17	−0.55
CaZrO₃	101(ZrO₂-term.)	1.265	130.36	−1.86
CaSnO₃	110(SnO₂-term.)	1.272	130.50	−1.44
SrGeO₃	100(GeO₂-term.)	1.270	130.90	−1.515
CaTiO₃	101(TiO₂-term.)	1.266	131.42	−1.505
SnO₂	100	1.257	131.50	−0.85
BaSiO₃	100	1.243	131.60	−0.75
MgO	111	1.296	131.70	−1.24

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Table 4 Best materials and surface cuts for CO₂ activation according to the l(C–O) and OCO indicators.

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