Table 1.

Adsorption energy and highest energy barrier for H₂ oxidation reaction at Ni₁₀-CeO₂ (111) via various pathways.

	Adsorption energy (eV)	Highest energy barrier (eV)	Energy Balance (eV)
Pathway I, adsorption and reaction at bare ceria [Wang et al., 2016].	−0.035	2.399	−0.178
Pathway II, adsorption on ceria and reaction at interface	−0.538	1.367	−0.650
Pathway III, adsorption on Ni, hydrogen spillover, and reation at 3PB	−1.859	0.885	−0.875
Pathway IV, adsorption on Ni, hydrogen spillover, and reation at 3PB	−1.911	1.713	−0.875
Pathway V, adsorption on Ni, oxygen spillover, and reation at 3PB	−1.911	1.876	0.003
Pathway VI, adsorption on Ni, oxygen spillover, and reation at 3PB with surface oxygen vacancy	−1.592	2.035	−0.350