title: Calcium-decorated carbon nanostructures for the selective capture of carbon dioxide.
abstract: The development of advanced materials for CO2capture is of great importance for mitigating climate change. In this paper, we outline our discovery that calcium-decorated carbon nanostructures, i.e., zigzag graphene nanoribbons (ZGNRs), carbyne, and graphyne, have great potential for selective CO2capture, as demonstrated via first-principles calculations. Our findings show that Ca-decorated ZGNRs can bind up to three CO2molecules at each Ca atom site with an adsorption energy of ∼-0.8 eV per CO2, making them suitable for reversible CO2capture. They adsorb CO2molecules preferentially, compared with other gas molecules such as H2, N2, and CH4. Moreover, based on equilibrium thermodynamical simulations, we confirm that Ca-decorated ZGNRs can capture CO2selectively from a gas mixture with a capacity of ∼4.5 mmol g-1under ambient conditions. Similar results have been found in other carbon nanomaterials, indicating the generality of carbon based nanostructures for selective CO2capture under ambient conditions.
authors.affiliation: Department of Physics, Konkuk University, Seoul 05029, Korea. hkiee3@konkuk.ac.kr.
authors.forename: Jahyun
authors.initials: J
authors.lastname: Koo
authors.affiliation: Department of Physics, Konkuk University, Seoul 05029, Korea. hkiee3@konkuk.ac.kr.
authors.forename: Hyeonhu
authors.initials: H
authors.lastname: Bae
authors.affiliation: Beijing Computational Science Research Center, Beijing 100193, China. bing.huang@csrc.ac.cn.
authors.forename: Lei
authors.initials: L
authors.lastname: Kang
authors.affiliation: Beijing Computational Science Research Center, Beijing 100193, China. bing.huang@csrc.ac.cn.
authors.forename: Bing
authors.initials: B
authors.lastname: Huang
authors.affiliation: Department of Physics, Konkuk University, Seoul 05029, Korea. hkiee3@konkuk.ac.kr.
authors.forename: Hoonkyung
authors.initials: H
authors.lastname: Lee