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发布时间：2019-03-09

论文类型：期刊论文

发表时间：2011-12-21

发表刊物：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录刊物：Scopus、PubMed、SCIE

卷号：13

期号：47

页面范围：21126-21131

ISSN号：1463-9076

摘要：We propose titanium-decorated graphene oxide (Ti-GO) as an ideal sorbent for carbon monoxide (CO) capture and separation from gas mixtures. Based on first-principles calculations, Ti-GO exhibits a large binding energy of similar to 70 kJ mol(-1) for CO molecules, while the binding energies for other gases, such as N-2, CO2, and CH4, are significantly smaller. The gas adsorption properties of Ti-GO are independent of the local GO structures once Ti atoms are anchored by the oxygen-containing groups on the GO surface. The strong interaction between CO molecule and Ti is a result of dative bonding, i.e., hybridization between an empty d orbital of Ti and an occupied p orbital of CO. Adsorption isotherms from grand canonical Monte Carlo simulations clearly demonstrate the strong selectivity of Ti-GO for CO adsorption in a mixture with other gas.