Activity of ZnO polar surfaces: an insight from surface energies

文献情報

出版日 2014-08-29

DOI 10.1039/C4CP03221G

インパクトファクター 3.676

著者

Chunguang Tang, Amanda S. Barnard

原文を見る

要旨

The calculation of the accurate surface energies for (0001) surfaces of wurtzite ZnO is difficult because it is impossible to decouple the two inequivalent (0001)-Zn and (000)-O surfaces. By using a heterojunction model we have transformed the uncertainty of the surface energies into that of interface energies which is much smaller than the former and hence estimated the surface energies to a high degree of accuracy. It is found that the oxygen terminated (000)-O face of the wurtzite phase and ()-O of the zinc blende phase are more stable than their Zn-terminated counterparts within the major temperature and oxygen partial pressure range accessible to experiment. The instability of Zn-terminated polar surfaces explains the experimentally observed high activity of these surfaces. The effects of native surface vacancies on the surface energies have also been discussed. These results provide insights into the modification of the surface stability and activity of ZnO nanoparticles.

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.

Activity of ZnO polar surfaces: an insight from surface energies

文献情報

おすすめジャーナル

関連文献

Amphiphilic p-sulfonatocalix[4]arene-coated CdSe/ZnS quantum dots for the optical detection of the neurotransmitter acetylcholine

Directional control of π-stacked building blocks for crystal engineering: the 1,8-naphthalimide synthon

Enantioselective organocatalytic Michael addition of malonate esters to nitroolefins using bifunctional cinchonine derivatives‡

The synthesis of enantiomerically pure 4-substituted [2.2]paracyclophane derivatives by sulfoxide–metal exchange

The first ternary tin(ii) nitride: NaSnN

Palladium(0) alkyne complexes as active species: a DFT investigation

Electrochemical detection of Arachis hypogaea (peanut) agglutinin binding to monovalent and clustered lactosyl motifs immobilized on a polypyrrole film

Photosensitizing properties of 2,4-dichlorobenzoic acid and chlorinated biphenyl carboxylic acids, potentially key components of chromophoric dissolved organic matter

Chiral azide-bridged two-dimensional Cu(ii) compounds showing a field-induced spin–flop transition

A simple synthesis of mesoporous carbons with tunable mesopores using a colloidal template-mediated vapor deposition polymerization

こちらもおすすめ

2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか？

4-溴甲基-3-甲氧基苯甲酸は安全ですか？

4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか？

6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか？

2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」

4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか？

イソデスロラタドリンの代替品はありますか？

5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか？

4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか？

甲基孕酮を取り扱う際の実験室安全事項は何ですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione

Abacavir 5’-Phosphate

dimethyl 1,1'-ferrocenedicarboxylate

3-(4-Aminophenoxy)benzoic acid

(2S)-2-(Fluoromethyl)piperidine hydrochloride (1:1)

おすすめサプライヤー