Trends in water monomer adsorption and dissociation on flat insulating surfaces
文献情報
Xiao Liang Hu, Jiří Klimeš, Angelos Michaelides
The interaction of water with solid surfaces is key to a wide variety of industrial and natural processes. However, the basic principles that dictate how stable and in which state (intact or dissociated) water will be on a given surface are not fully understood. Towards this end, we have used density functional theory to examine water monomer adsorption on the (001) surfaces of a broad range of alkaline earth oxides, alkaline earth sulfides, alkali fluorides, and alkali chlorides. Some interesting general conclusions are arrived at: (i) on all the surfaces considered only a few specific adsorption structures are favoured; (ii) water becomes more stable upon descending the oxide and fluoride series but does not vary much upon going down the chloride and sulfide series; (iii) water is stabilised both by an increase in the lattice constant, which facilitates hydrogen bonding to the substrate, and by the flexibility of the substrate. These are also factors that favour water dissociation. We hope that this study is of some value in better understanding the surface science of water in general, and in assisting in the interpretation and design of future experiments.
関連文献
A robust method for critical micelle concentration determination using coumarin-6 as a fluorescent probe
Arnon Fluksman, Ofra Benny
DOI: 10.1039/C9AY00577C
Quantum dot-based Baijiu fluorescent identification sensor array jointly verified by multivariate analysis and radial basis function neural network
Jiawei Li, Pan Li, Changjun Hou, Danqun Huo, Yixia Yang
DOI: 10.1039/C9AY01577A
An efficient method for high-pH peptide fractionation based on C18 StageTips for in-depth proteome profiling
Kisoon Dan, Hyunsuk Shin, Junghun Lee, Joseph Injae Wang, Dohyun Han
DOI: 10.1039/C9AY01269A
Preparation of gold nanoparticles using pyridine-formaldehyde as a reducing agent and its application in high sensitivity colorimetric detection of Pb2+
Liling Lei, Haimei Song, Junhong Zhao, Qingxiang Yang, Zhijun Chen
DOI: 10.1039/C9AY01088B
Comparison of SEC and AF4 analytical tools for size estimation of typhoid Vi polysaccharides
Elisa Jean, Marie Paillagot, Alexia Renoud, Alice Raillard, Joseph Paladino, Marc Le Borgne
DOI: 10.1039/C9AY00145J
A novel Mn–Cu bimetallic complex for enhanced chemodynamic therapy with simultaneous glutathione depletion
Jiangli Fan, Wen Sun, Fahui Li, Kaoxue Li, Xishi Tai, Xiaojun Peng
DOI: 10.1039/C9CC06040E
Preparation and application of molecularly imprinted polymers for the selective extraction of naringin and genistein from herbal medicines
Zhimin Luo, Aiping Xiao, Guoning Chen, Qi Guo, Chun Chang, Aiguo Zeng, Qiang Fu
DOI: 10.1039/C9AY01503E
Chromenopyrazole-based bipolar host materials for solution-processable thermally activated delayed fluorescence OLEDs exhibiting high efficiency and low roll-off
Mallesham Godumala, Jiwon Yoon, Chiho Lee, Ji-Eun Jeong, Sungnam Park, Han Young Woo, Min Ju Cho, Dong Hoon Choi
DOI: 10.1039/C9CC05983K
こちらもおすすめ
S-(甲硅烷基丙基)異硫酰氯を取り扱う際の実験室安全事項は何ですか?
取り扱う際にはPPE(防護具)が必要です。特に手袋と面マスクは必須です。ドラフトチャンバーを使用して漏洩処理を行い、温度は常温、湿度は乾燥状態、容器はガラス容器...
8-硝基-咪唑并[1,2-a]吡啶とは何ですか?
8-硝基-咪唑并[1,2-a]吡啶は、CAS番号52310-46-0の化合物で、8-位に硝基を有する咪唑並みの结构をもつ吡啶の化合物です。この化合物は、酸化還元...
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品はありますか?
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品には、類似構造を持つ化合物や機能性に等しい代替試薬があります。例えば、4-クロロ-5-メトキシピリジン-2-甲...
全氟-1,2-二甲基環己烷を含む廃棄物はどのように処理すべきですか?
全氟-1,2-二甲基環己烷(CAS番号:306-98-9)の廃棄物は、特別な処理が必要です。まず、廃棄物を密閉容器に収集し、適切な防漏容器に保管します。次に、専...
3-(溴甲基)苯乙酸の主な用途は何ですか?
3-(溴甲基)苯乙酸は主に研究用化学薬品として利用され、有機合成や医薬品の開発に用いられます。また、特定の化合物の合成中間体としても使用されることがあります。
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンはどのように保存すればよいですか?
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンは冷暗所で密栓の容器に保存し、直射日光を避けて保管することをお勧めします。温度は常温とし、湿気を...
1-(2-溴-6-甲氧基苯基)乙酮を取り扱う際の実験室安全事項は何ですか?
実験室では、1-(2- Bromo-6-methoxyphenyl)ethanoneを取り扱う際には、ゴーグルや面具、手袋などのPPEを使用することが推奨されま...
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは安全ですか?
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは一般に安全ですが、取扱いには注意が必要です...
4-溴萘-1-甲酸の代替品はありますか?
4-溴萘-1-甲酸は比較的稀な化合物ですが、類似物としては、4-クロロ-1-ナフホリック酸やその他のブロモ置換ナフホリック酸が挙げられます。ただし、これらの代替...
ε-白藜芦醇脱氢二聚体の代替品はありますか?
ε-白藜芦醇脱氢二聚体の代替品としては、ε-白藜芦醇、ポリフェノール類、フラボノイド類が挙げられます。これらは類似の化学構造と生物学的活性を持っています。ただし...
掲載誌
Physical Chemistry Chemical Physics

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.














