. 2024 Jul 23;4(8):3104–3117. doi: 10.1021/jacsau.4c00440

Table 1. Energetics of the Adsorption Configurations in eV on LaNiO₃^a.

adsorption energy (E_ads) for H, O, OH, H₂O and CO₂ (eV)
	H		O		OH		H₂O		CO₂
configuration	up	down	up	down	up	down	up	down	up	down
1	–1.58	–1.57	–0.78	–0.78	0.53	1.44	–0.61	–0.45	–1.57	–1.61
2	–1.10	–1.10	–0.27	–0.25	0.53	0.53	–0.48	–0.66
3	–2.02	–2.02	–0.32	–0.07	0.53	0.62	–0.63	–0.62
4	–2.02	–2.02					–0.16	–0.33

The corresponding conformations are shown in Figures S4–S8.

Table 1. Energetics of the Adsorption Configurations in eV on LaNiO3a.