1. Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study.
- Author
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Liu, Xiaocong, Chen, Yuhong, Zhang, Meiling, and Zhang, Cairong
- Subjects
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FORMALDEHYDE , *ADSORPTION (Chemistry) , *DENSITY functional theory - Abstract
Adsorbs 10 formaldehyde molecules on both sides of 2Li-β 12 -borophene. • Li atom improves the adsorption performance of β12-borophene. • Li-β 12 -borophene can adsorb 5 formaldehyde molecules on one side. • The adsorption amount of formaldehyde on one side is 40.22 wt%. • 2Li-β 12 -borophene can adsorb 10 formaldehyde molecules on both sides. • The adsorption amount of formaldehyde on both sides is 56.61 wt%. Based on first-principles density functional theory calculations, we study the adsorption properties of formaldehyde on the surface of β 12 -borophene and Li-β 12 -borophene. The adsorption energy of the most stable structure of β 12 -borophene is only −0.313 eV. The adsorption energy of the most stable structure of Li-β 12 -borophene is −0.983 eV, it is found that the system can adsorb up to 5 formaldehyde on one side, and the average adsorption energy is −0.634 ~ −0.983 eV. The double-sided Li modification of the system can adsorb up to 10 formaldehyde, the formaldehyde storage capacity up to 56.61 wt%, and the average adsorption energy is −0.673 ~ −0.985 eV. [ABSTRACT FROM AUTHOR]
- Published
- 2020
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