Surface configuration and wettability of nickel(oxy)hydroxides: a first-principles investigation

Literature Information

Publication Date 2017-07-25
DOI 10.1039/C7CP03396F
Impact Factor 3.676
Authors

Axel Groß, Michael Eikerling


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Abstract

This article explores the wetting behavior of β-type nickel hydroxide, β-Ni(OH)2, and nickel oxyhydroxide, β-NiOOH, by means of first-principles calculations. Water is found to interact weakly with β-Ni(OH)2(001), but strongly with β-NiOOH(001). As unveiled with the use of ab initio molecular dynamics simulations, surface water layers at β-NiOOH(001) show a high degree of ordering correlated with a large surface polarization effect. In comparison, interfacial water at β-Ni(OH)2(001) exhibits enhanced disorder and higher mobility. The weak interaction of water with β-Ni(OH)2(001) is consistent with the small dipole moment of this surface. On the surface of β-NiOOH(001), in addition to the significantly increased surface dipole moment, unsaturated O atoms increase the number of hydrogen bonds between water molecules and the surface, resulting in strong water binding. The wettability trends found in this simulation study are consistent with experimental observations. Another theoretical observation is the increased work function of β-NiOOH(001) relative to β-Ni(OH)2(001) that agrees with experimental results reported in the literature.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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