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Issue 82, 2016, Issue in Progress
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Pressure-induced formation of hydrogen bonds in KNH2 studied by first principles

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Abstract

Using particle swarm optimization technique implemented in the CALYPSO code, we have performed systematic research for the structures of KNH2 at pressures up to 20 GPa. Here, phase transition from the ground-state α-KNH2 (monoclinic P21/m) to β-KNH2 (monoclinic P21) occurs at 4 GPa; then, with pressure increasing up to 6.8 GPa, β-KNH2 transforms into γ-KNH2 (monoclinic Pc). By analyzing the partial density of states and charge density, ionic bonding nature between K+ and [NH2] is revealed and there exists a strong covalent bonding between N and H atoms in NH2 groups in the three structures. Moreover, N–H⋯N hydrogen bonding between neighboring NH2 groups is suggested in β- and γ-KNH2 by investigating the structural details and charge density, which could be favorable for accelerating dehydrogenation behavior of complex metal hydrides.

Graphical abstract: Pressure-induced formation of hydrogen bonds in KNH2 studied by first principles

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Publication details

The article was received on 28 May 2016, accepted on 09 Aug 2016 and first published on 09 Aug 2016


Article type: Paper
DOI: 10.1039/C6RA13856J
Citation: RSC Adv., 2016,6, 78678-78683
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    Pressure-induced formation of hydrogen bonds in KNH2 studied by first principles

    C. Chen, Y. Xu, S. Wang, W. Liu, X. Sun, H. Li, F. Tian and T. Cui, RSC Adv., 2016, 6, 78678
    DOI: 10.1039/C6RA13856J

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