Table 8.

Oxygen adsorption energies E _ad on Mg(0001), Mg(10$\bar{1}$ 0)A, and Mg(10$\bar{1}$ 1) calculated with ReaxFF and DFT using Equation (7).

Surface	Adsorption site	E ad [eV]
		ReaxFF	DFT
Mg(0001)	fcc	−4.01	−4.03
	hcp	−4.02	–
	tet‐1	−4.36	−4.42
	tet‐2	−4.33	−4.30
	tet‐3[a]	–	−3.79
	oct	−4.64	−3.92
	sub‐tet‐1	−4.44	−4.26
	sub‐tet‐2	−4.45	−4.28
	sub‐oct	−4.66	−4.05
Mg(10$\bar{1}$ 0)A	fcc	−4.04	−4.07
	hcp	−3.96	–
	tet	−4.53	−4.43
	bdg	–	−4.14
	oct	−4.69	−4.09
Mg(10$\bar{1}$ 1)	fcc	−3.93	−4.21
	hcp	−3.94	–
	tet‐1	−4.45	−4.31
	tet‐2	−4.36	−4.20
	tet‐3	−4.46	−4.34
	tet‐4[a]	–	−3.90
	oct	−4.62	−3.94
	hlw	−4.44	−4.25

[a] Adsorption site is metastable.