Benchmark Studies of Density Functional Theory on the Hydrogen Adsorption†

doi:10.7503/cjcu20150135

Abstract

Abstract:

A benchmark study of density functional theory(DFT) method was conducted on the adsorption energy of hydrogen. The effects of DFT methods, dispersion and the size of basis sets were explored on the prediction of adsorption energy. The results show that the adsorption energies predicted by different DFT methods varies considerably; the dispersion term can not be ignored; the basis set and model have minor contributions for the final energy refinement; larger models are more independent on the size of basis set, and larger basis set can make up the deficiency of smaller model. The method selection strategy will provide valuable clues for relevant studies.

Key words: Binding energy, Adsorption energy, Density functional theory, Benchmark

CLC Number:

O641

TrendMD:

SUN Xiaoli, HUO Ruiping, BU Yuxiang, LI Jilai. Benchmark Studies of Density Functional Theory on the Hydrogen Adsorption^†[J]. Chem. J. Chinese Universities, 2015, 36(8): 1570.

Figures/Tables 8

References 42

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Structure	E_BE/(kJ·mol^-1)
Structure	B3LYP-D3^a	M06	wB97XD	PW91	PBE0	X3LYP	TPSS	B3LYP	BLYP	DFT-D3^b
2A	-32.2	-35.5	-28.8	-24.8	-23.1	-19.3	-16.3	-15.3	-9.2	-16.9
2C	-8.6	-6.3	-5.1	-7.4	-3.8	-3.6	-2.6	-1.6	-0.5	-7.0
2A2C	-34.2	-33.6	-28.2	-25.6	-20.8	-16.9	-12.1	-10.7	-3.1	-23.5
4C	-17.4	-9.1	-10.6	-14.9	-8.5	-8.5	-5.6	-4.5	-2.1	-12.9
2A4C-1	-44.0	-38.3	-35.0	-34.2	-26.3	-22.1	-15.9	-13.7	-4.5	-30.3
2A4C-2	-48.9	-46.3	-41.6	-38.9	-30.8	-25.6	-21.4	-17.4	-8.1	-31.6
2A2B2C	-42.9	-38.6	-34.0	-32.8	-24.6	-20.1	-14.2	-11.6	-2.3	-31.3
M-2A	-28.0	-24.7	-22.5	-15.7	-15.2	-11.6	-7.8	-7.7	-1.0	-20.3
M-2D	-6.9	-3.5	-6.8	-5.2	-1.1	1.0	0.8	3.8	6.2	-10.7
M-2C	-11.5	-8.4	-7.8	-6.8	-2.6	-1.8	-0.4	1.2	3.4	-12.8
M-4D	-25.2	-24.4	-25.9	-22.6	-15.3	-10.9	-12.7	-6.1	-1.6	-19.1

Structure	E_BE/(kJ·mol^-1)
Structure	B3LYP-D3^a	M06	wB97XD	PW91	PBE0	X3LYP	TPSS	B3LYP	BLYP	DFT-D3^b
2A	-32.2	-35.5	-28.8	-24.8	-23.1	-19.3	-16.3	-15.3	-9.2	-16.9
2C	-8.6	-6.3	-5.1	-7.4	-3.8	-3.6	-2.6	-1.6	-0.5	-7.0
2A2C	-34.2	-33.6	-28.2	-25.6	-20.8	-16.9	-12.1	-10.7	-3.1	-23.5
4C	-17.4	-9.1	-10.6	-14.9	-8.5	-8.5	-5.6	-4.5	-2.1	-12.9
2A4C-1	-44.0	-38.3	-35.0	-34.2	-26.3	-22.1	-15.9	-13.7	-4.5	-30.3
2A4C-2	-48.9	-46.3	-41.6	-38.9	-30.8	-25.6	-21.4	-17.4	-8.1	-31.6
2A2B2C	-42.9	-38.6	-34.0	-32.8	-24.6	-20.1	-14.2	-11.6	-2.3	-31.3
M-2A	-28.0	-24.7	-22.5	-15.7	-15.2	-11.6	-7.8	-7.7	-1.0	-20.3
M-2D	-6.9	-3.5	-6.8	-5.2	-1.1	1.0	0.8	3.8	6.2	-10.7
M-2C	-11.5	-8.4	-7.8	-6.8	-2.6	-1.8	-0.4	1.2	3.4	-12.8
M-4D	-25.2	-24.4	-25.9	-22.6	-15.3	-10.9	-12.7	-6.1	-1.6	-19.1

Model	E_AE/(kJ·mol^-1)
Model	B3LYP-D3^a	M06	wB97XD	PW91	PBE0	X3LYP	TPSS	B3LYP	BLYP	DFT-D3^b
S	-8.0	-7.4	-6.4	-11.0	-4.9	-4.2	-3.2	-2.8	-1.2	-5.2
M	-7.4	-6.1	-6.3	-4.9	-3.3	-2.2	-1.7	-0.7	1.0	-6.7
Exp.^[42]	-4.5—-6.5

Model	E_AE/(kJ·mol^-1)
Model	B3LYP-D3^a	M06	wB97XD	PW91	PBE0	X3LYP	TPSS	B3LYP	BLYP	DFT-D3^b
S	-8.0	-7.4	-6.4	-11.0	-4.9	-4.2	-3.2	-2.8	-1.2	-5.2
M	-7.4	-6.1	-6.3	-4.9	-3.3	-2.2	-1.7	-0.7	1.0	-6.7
Exp.^[42]	-4.5—-6.5

Method	E_BE/(kJ·mol^-1)											E_AE/(kJ·mol^-1)
Method	2A	2C	2A2C	4C	2A4B-1	2A4B-2	2A2B2C	M-2A	M-2D	M-2C	M-4D	Model S	Model M
B3-TZ-D3	-27.8	-4.3	-26.6	-10.4	-33.2	-38.1	-31.1	-24.2	-5.2	-7.9	-22.6	-5.6	-6.1
B3-QZ-D3	26.6	-3.6	-24.7	-8.9	-30.6	-35.8	-28.5					-6.1