. Author manuscript; available in PMC: 2018 Nov 2.

Published in final edited form as: J Phys Chem Lett. 2017 Oct 20;8(21):5344–5348. doi: 10.1021/acs.jpclett.7b02383

Table 2.

DFT predictions of total capacitance of aqueous bare Pt(111) and Pt(111) with adsorbed CO, and the spatial decomposition of the DFT capacitances and inverse capacitances (from Fig. 1).

System	Method	Capacitance [μF/cm²]					Inverse Capacitance [cm²/μF]
System	Method	Total	Pt (C_m)	CO (C_a)	Gap (C_g)	Diffuse (C_d)	Pt $(C_{m}^{- 1})$	CO $(C_{a}^{- 1})$	Gap $(C_{g}^{- 1})$	Diffuse $(C_{d}^{- 1})$

Pt	GGA	27.5	784.	–	32.0	259.	0.0013	–	0.0312	0.0039
Pt	LDA	26.4	598.	–	31.0	250.	0.0017	–	0.0323	0.0040

Pt-CO	GGA	9.7	228.	39.5	14.3	252.	0.0044	0.0253	0.0698	0.0040
Pt-CO	LDA	9.4	185.	39.2	14.0	235.	0.0054	0.0255	0.0716	0.0043