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dc.contributor.authorZhu, Haiyanen
dc.contributor.authorLi, Yaweien
dc.contributor.authorZhu, Guizhien
dc.contributor.authorSu, Haibinen
dc.contributor.authorChan, Siew Hwaen
dc.contributor.authorSun, Qiangen
dc.identifier.citationZhu, H., Li, Y., Zhu, G., Su, H., Chan, S. H., & Sun, Q. (2017). Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation. Scientific Reports, 7, 40562-.en
dc.description.abstractAn efficient conversion of CO2 into valuable fuels and chemicals has been hotly pursued recently. Here, for the first time, we have explored a series of M12x12 nano-cages (M = B, Al, Be, Mg; X=N, P, O) for catalysis of CO2 to HCOOH. Two steps are identified in the hydrogenation process, namely, H2 activation to 2H*, and then 2H* transfer to CO2 forming HCOOH, where the barriers of two H* transfer are lower than that of the H2 activation reaction. Among the studied cages, Be12O12 is found to have the lowest barrier in the whole reaction process, showing two kinds of reaction mechanisms for 2H* (simultaneous transfer and a step-wise transfer with a quite low barrier). Moreover, the H2 activation energy barrier can be further reduced by introducing Al, Ga, Li, and Na to B12N12 cage. This study would provide some new ideas for the design of efficient cluster catalysts for CO2 reduction.en
dc.description.sponsorshipNRF (Natl Research Foundation, S’pore)en
dc.format.extent7 p.en
dc.relation.ispartofseriesScientific Reportsen
dc.rights© 2017 The Author(s) (Nature Publishing Group). This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit
dc.titleBe12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenationen
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science & Engineeringen
dc.contributor.schoolSchool of Mechanical and Aerospace Engineeringen
dc.description.versionPublished versionen
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