2020
DOI: 10.33945/sami/ajcb.2020.1.4
|View full text |Cite
|
Sign up to set email alerts
|

Selective Adsorption Function of B16C16 Nano-Cage for H2O, CO, CH4 and NO2

Abstract: The interactions between boron carbide (BC) nanocluster of B16C16 and H2O, NO2, CO, and CH4 small molecules were investigated by using density functional theory (DFT) computations to exploit the structural and electronic properties of the adsorbate/cluster complexes. The calculated adsorption energies of the most stable states are -16.6, -0.17, -1.28, -0.18 eV for NO2, CO, H2O, and CH4 molecules, respectively. Meanwhile, the interactions between CO and CH4 molecules and the cluster induce dramatic changes to t… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Year Published

2022
2022
2024
2024

Publication Types

Select...
3

Relationship

0
3

Authors

Journals

citations
Cited by 3 publications
references
References 43 publications
0
0
0
Order By: Relevance