The Adsorption and Diffusion Manners of Hydrogen Atoms on Pt (100), Pt (110), and Pt (111) Surfaces

Table 2

The energies E of H atoms on Pt surfaces at z = 0.0 Å, the equilibrium heights z, the binding energies at these heights, and the heights z₁ of the H atom from the second-layer slab for each interaction system and for each highly symmetric site.

Systems	Sites	E (eV)	z (Å)	(eV)	z1 (Å)
		z = 0.0 Å
H – Pt(100)	T	- - - -	1.55	−2.28	3.51
	H	−2.66	0.55	−2.83	2.51
	B	0.04	1.15	−2.52	3.11
H – Pt(110)	T	- - - -	1.60	−2.18	2.99
	H	−1.2	0.40	−2.73	1.79
	SB	0.06	1.00	−2.39	2.39
	LB	−2.79	0.20	−2.84	1.59
H – Pt(111)	T	- - - -	1.60	−2.31	2.99
	fcc-H	−1.05	1.00	−2.65	2.39
	hcp-H	−1.12	1.00	−2.64	2.39
	B	0.10	1.20	−2.59	2.59

z₁: Height of the H atom from the second-layer surface.