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

文献情報

出版日 2017-07-25

DOI 10.1039/C7CP03396F

インパクトファクター 3.676

著者

Axel Groß, Michael Eikerling

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

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

文献情報

おすすめジャーナル

関連文献

Activated carbonates: enabling the synthesis of differentiated polycarbonate resins via melt transcarbonation

Triazolinedione-“clicked” poly(phosphoester)s: systematic adjustment of thermal properties

Self-assembled micelles prepared from amphiphilic copolymers bearing cell outer membrane phosphorylcholine zwitterions for a potential anti-phagocytic clearance carrier

Aqueous RAFT at pH zero: enabling controlled polymerization of unprotected acyl hydrazide methacrylamides

Transition from smectic nanofibers to smectic vesicles in the self-assemblies of PEG-b-liquid crystal polycarbonates

Poly(acrylamide-homocysteine thiolactone) as a synthetic platform for the preparation of polymeric ionic liquids by post ring-opening-orthogonal modifications

Oxygen tolerant photopolymerization for ultralow volumes

Photoresponsive liquid crystalline polymer single-chain nanoparticles

Front cover

New catalysts for the synthesis of highly reactive polyisobutylene: chloroaluminate imidazole-based ionic liquids in the presence of diisopropyl ether

こちらもおすすめ

除水剤ALT-201は安全ですか？

「邻羟基阿托伐他汀内酯标准品」に適用される法規ガイドelinesは何ですか？

メチル（3R）-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩の主な用途は何ですか？

トランス-4-メチルピロリジン-3-オール塩酸塩はどのように合成されますか？

硫雜環丁烷-1,1-二氧化物は安全ですか？

ブラエリリンの主な用途は何ですか？

9-ヒドロキシエリプチシネ塩酸塩はどのように合成されますか？

5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮の物理化学的性質は何ですか？

1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪はどのように保存すればよいですか？

2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンの主な用途は何ですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

6-(2-Methylphenyl)-2-pyridinecarboxylic acid

1,3(2H,4H)-Isoquinolinedione, 7-amino-4,4-dimethyl-

cis-3-Amino-1-(trifluoromethyl)cyclobutanol hydrochloride (1:1)

6-Iodo-1,2-benzothiazol-3(2H)-one 1,1-dioxide

Ramipril Acyl-|A-D-glucuronide, ~ 80% By HPLC

おすすめサプライヤー