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A first-principles study of potassium insertion in crystalline vanadium oxide phases as possible potassium-ion battery cathode materials

Published online by Cambridge University Press:  09 October 2017

Daniel Koch
Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117576, Singapore
Vadym V. Kulish
Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117576, Singapore
Sergei Manzhos*
Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117576, Singapore
Address all correspondence to Sergei Manzhos at
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Four different vanadium oxide phases [α-vanadium pentoxide (V2O5), β-V2O5, bronze-type vanadium dioxide [VO2(B)], and rutile-type VO2 [VO2(R)])] are investigated from first principles as potential electrode materials for potassium (K) ion batteries. Specifically, insertion energetics and diffusion barriers are computed. These phases are known as promising cathode materials for other types of metal ion batteries. Our results show that the metastable β-V2O5 provides the lowest (strongest) insertion energies for K and the lowest diffusion barriers compared with orthorhombic α-V2O5, VO2(B), and VO2(R). While three of these phases show energetically favorable potassiation and relatively small diffusion barriers, VO2(R) is predicted to be incapable of electrochemical K incorporation.

Research Letters
Copyright © Materials Research Society 2017 

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