title: CO2 capture and separation from N2/CH4 mixtures by Co@B8/Co@B8(-) and M@B9/M@B9(-) (M = Ir, Rh, Ru) clusters: a theoretical study.
abstract: The discovery of advanced materials with high selectivity and efficiency is essential to realize practical carbon capture and sequestration. Here, we have investigated the interactions of the Co@B8/Co@B8(-) and M@B9/M@B9(-) (M = Ir, Rh, Ru) clusters with CO2, N2, and CH4 gas molecules theoretically. We found that neutral boron clusters have weak interaction with CO2, N2, and CH4 molecules. Similarly, the clusters with their negative charge states have also weak interaction with N2 and CH4 molecules. However, anionic clusters have a strong interaction with CO2, which can be explained by the Lewis acid-base interaction as CO2 (Lewis acid) can gain electron easily from the electron-rich anionic clusters. Moreover, the kinetic stability of the formed complexes after CO2 capture has been validated by ab initio molecular dynamics. In all, the present study demonstrates, for the first time, that the anionic boron wheel ring clusters can be used as potential advanced materials for CO2 capture and separation from flue gas and natural gas mixtures.
authors.affiliation: Key Laboratory of Life-Organic Analysis, School of Chemistry and Chemical Engineering, Qufu Normal University , Qufu, 273165, P. R. China.
authors.forename: Weihua
authors.initials: W
authors.lastname: Wang
authors.forename: Xiaoxiao
authors.initials: X
authors.lastname: Zhang
authors.forename: Ping
authors.initials: P
authors.lastname: Li
authors.forename: Qiao
authors.initials: Q
authors.lastname: Sun
authors.forename: Zhen
authors.initials: Z
authors.lastname: Li
authors.forename: Cong
authors.initials: C
authors.lastname: Ren
authors.forename: Chao
authors.initials: C
authors.lastname: Guo
mesh_terms: D001895:Boron / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry / Q000302:isolation & purification*; D003035:Cobalt / Q000737:chemistry*; D007495:Iridium / Q000737:chemistry; D008697:Methane / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D011789:Quantum Theory; D012238:Rhodium / Q000737:chemistry; D012428:Ruthenium / Q000737:chemistry
chemical_list: D002245:Carbon Dioxide; D003035:Cobalt; D007495:Iridium; D012428:Ruthenium; D012238:Rhodium; D009584:Nitrogen; D001895:Boron; D008697:Methane