Table 2. Adsorption Energy (E_ads), Bond Distance (d), and Angles (∠) as well as the Simulated Wavenumbers (cm^–1) of the Fundamental Vibrational Modes of the Adsorbed H₂O Molecule on the Pt (001), (011), and (111) Surfaces^a.

parameter	(001)diss	(001)mol	(011)diss	(011)mol	(111)diss	(111)mol	literature
Eads (eV)	–1.758	–1.675	–0.258	–0.699	–0.380	–0.464
d (Å)
O–Pt	2.096	2.311	2.225	2.240	2.169	2.386
H–Pt1	2.531	2.831	2.619	3.050	2.591	2.973
H–Pt2	2.956, 1.754	2.786	3.292, 1.714	2.430	3.317, 1.873	3.164
∠ (°)
H–O–H		104.55		103.76		104.94	104.48b
Pt–O–H	104.55	97.94	102.51	99.40	104.14	97.72
νasym (cm–1)	3558	3617		3620	3572	3684	3756c, 3727d
νsym (cm–1)		3521		3178		3574	3657c, 3613d
δ (cm–1)	1365	1547		1524	1118	1553	1595c, 1552d
Δq (e)	–0.393	0.109	–0.458	0.095	–0.338	0.087

^aThe presented vibrational modes are the asymmetric stretching (ν_asym), symmetric stretching (ν_sym), and bending (δ) modes. Charge transfer (Δq) for H₂O adsorption on the different Pt surfaces is also given.

^bExperimental value.⁸¹

^cExperimental frequency values.⁸⁶

^dOther modeled vibrational data.⁸⁷