Table 3.

Calculated adsorption energies of the atomic species on the (6×6) (100), (4×6) (110), and (4×4) (111) surfaces of Na and Li.^[a]

Material	Method	Absorption energies [eV atom−1]
		(100)			(110)				(111)
		bridge	hollow	ontop	hollow	long‐bridge	short‐bridge	ontop	bridge	fcc	hcp	ontop
Na	PBE	−0.81	−0.90	−0.59	−0.81	−0.82	−0.79	−0.78	−0.88	−1.11	−0.84	−0.51
	BEEF‐vdW	−0.87 (0.26)	−0.98 (0.26)	−0.67 (0.23)	−0.89 (0.27)	−0.90 (0.25)	−0.85 (0.24)	−0.85 (0.25)	−0.95 (0.26)	−1.16 (0.25)	−0.92 (0.26)	−0.57 (0.26)
Li	PBE	−1.233	−1.273	−1.073	−1.343	−1.353	−1.353	−1.393	−1.333	−1.613	−1.223	−0.903
	BEEF‐vdW	−1.27 (0.15)	−1.32 (0.15)	−1.10 (0.13)	−1.38 (0.14)	−1.38 (0.13)	−1.38 (0.13)	−1.43 (0.14)	−1.36 (0.15)	−1.65 (0.16)	−1.26 (0.15)	−1.01 (0.12)

[a] For BEEF‐vdW, the calculated standard deviation of the adsorption energy is given in parentheses.