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C2N-Supported Single Metal Ion Catalyst for HCOOH Dehydrogenation

Abstract

High catalytic performance of a single-atom transition metal ion (TMx+) anchored on the two-dimensional (2D) C2N lattice is predicted for HCOOH dehydrogenation. Considering the Co2+, Cu2+ and Ni2+ non-noble metal ions supported by C2N, we use density functional theory to demonstrate dehydrogenation energy barriers as low as those for pure Pt and Pd catalysts. The high catalytic performance is ascribed to reaction occurring through a dual-active center composed of TMx+ and a nearby N atom of C2N. Specifically, C2N–Co2+ in the low spin state (S = 1/2) greatly promotes HCOOH dehydrogenation by decreasing the barrier of the rate-determining step to only 0.30 eV, mainly due to the strong ability of TMx+ in extracting charges from HCOOH and C2N. The obtained mechanistic insights help the rational design of single-atom based transition metal ion catalysts supported by 2D materials.

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Publication details

The article was received on 12 Mar 2018, accepted on 15 May 2018 and first published on 17 May 2018


Article type: Communication
DOI: 10.1039/C8TA02299B
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
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    C2N-Supported Single Metal Ion Catalyst for HCOOH Dehydrogenation

    W. Zhong, Y. Liu, M. Deng, Y. Zhang, C. Jia, O. V. Prezhdo, J. Yuan and J. Jiang, J. Mater. Chem. A, 2018, Accepted Manuscript , DOI: 10.1039/C8TA02299B

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