@article {541,
	title = {Selective capture of CO$_{2}$ over N$_{2}$ and CH$_{4}$: B clusters and their size effects},
	journal = {Mater. Today Commun.},
	volume = {22},
	year = {2020},
	pages = {100712},
	abstract = {Using density-functional theory (DFT), we investigate the selectivity of adsorption of CO$_{2}$ over N$_{2}$ and CH$_{4}$ on planar-type B clusters, based on our previous finding of strong chemisorption of CO$_{2}$ on the B$_{1}$$_{0}$$_{-}$$_{1}$$_{3}$ planar and quasiplanar clusters. We consider the prototype B$_{8}$ and B$_{1}$$_{2}$ planar-type clusters and perform a comparative study of the adsorption of the three molecules on these clusters. We find that, at room temperature, CO$_{2}$ can be separated from N$_{2}$ by selective binding to the B$_{1}$$_{2}$ cluster and not to the B$_{8}$ cluster. Selective adsorption of CO$_{2}$ over CH$_{4}$ at room temperature is possible for both clusters. Based on our DFT-adsorption data (including also a semi-infinite Boron sheet) and the available literature-adsorption value for N$_{2}$ on the planar-type B$_{3}$$_{6}$ cluster, we discuss the selectivity trend of CO$_{2}$ adsorption over N$_{2}$ and CH$_{4}$ with planar-cluster size, showing that it extends over sizes including B$_{1}$$_{0}$$_{-}$$_{1}$$_{3}$ clusters and significantly larger.},
	doi = {10.1016/j.mtcomm.2019.100712},
	url = {https://www.sciencedirect.com/science/article/abs/pii/S2352492819305719},
	author = {Alexandra B. Santos-Putungan and Nata{\v s}a Stoji{\'c} and Nadia Binggeli and Francis N. C. Paraan}
}
