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- Title
Borophene: a promising adsorbent material with strong ability and capacity for SO<sub>2</sub> adsorption.
- Authors
Cui, Hao; Zhang, Xiaoxing; Chen, Dachang
- Abstract
Density functional theory (DFT) method was employed in this work to theoretically study the adsorption behavior of borophene towards SO2 molecules. The adsorption systems for one molecule and up to eight molecules were conducted to comprehensively understand adsorption ability and capacity of borophene upon SO2. The density of state (DOS) was also analyzed to help understand the electronic behavior of adsorption processes. Results indicate that the borophene has good adsorption ability and capacity towards SO2 molecule that up to seven molecules could be adsorbed on its surface by chemisorption according to the relaxed adsorption configuration combined with large values of Ead and QT in this system. Our calculations would be meaningful for exploitation of such material being applied as SO2 adsorbent in the near future.
- Subjects
DENSITY functional theory; ADSORPTION (Chemistry); DENSITY of states; CHEMISORPTION; SORBENTS
- Publication
Applied Physics A: Materials Science & Processing, 2018, Vol 124, Issue 9, p1
- ISSN
0947-8396
- Publication type
Article
- DOI
10.1007/s00339-018-2064-9