Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface

Kornherr, Andreas; French, Samuel A.; Sokol, Alexey A.; Catlow, C. Richard A.; Hansal, S.; Hansal, Wolfgang; Besenhard, Jürgen; Kronberger, Hermann; Nauer, Gerhard; Zifferer, Gerhard

doi:10.1016/j.cplett.2004.06.019

Cited by 43 publications

(23 citation statements)

References 21 publications

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“…Zinc-and oxygenterminated polar surfaces are composed of only one kind of atom on the surface, while the mixedterminated surface is formed by alternate arrangement of zinc and oxygen atoms. The non-polar mixedterminated surface of the nanorods does not possess electrostatic instability and hence is less active in adsorption than the polar surfaces [18,19].…”

Section: Adsorption Resultsmentioning

confidence: 99%

Dependence of Catalyst Surface in Photocatalytic Degradation of Phenyl Urea Herbicides

Meephon

Puttamat

Pavarajarn

2018

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Photocatalytic degradations of various contaminants using in-house synthesized catalysts have been generally reported, but the degradation intermediates formed are normally inconsistent. This issue is particularly important for the degradation of toxic compounds which may form intermediates with increased toxicity. This work resolves this issue by systematically investigating adsorption and photocatalytic degradation of diuron, linuron, and 3,4-dichloroaniline (DCA) on two forms of zinc oxide (ZnO), i.e., conventional particles with zinc-and oxygen-terminated polar surfaces, and nanorods with mixed-terminated non-polar surfaces. Experimental results indicate that both rate of degradation and degradation pathway depend upon the adsorption configuration of the compound undergoing the degradation onto the surface of the catalyst. The adsorption configuration is surface dependent. On polar surfaces, both aliphatic and aromatic sides of diuron and linuron molecules adsorb on the surface, allowing the attack of hydroxyl radicals on both ends. On the other hand, on non-polar surface, only the aliphatic chain adsorbs onto the surface, resulting in the hydroxyl radicals attack only on the aliphatic side. The structure of the catalyst is therefore a crucial factor determining the dominant degradation pathway.

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Section: Adsorption Resultsmentioning

confidence: 99%

Dependence of Catalyst Surface in Photocatalytic Degradation of Phenyl Urea Herbicides

Meephon

Puttamat

Pavarajarn

2018

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“…The van der Waals (vdW) interaction energy and the electrostatic interaction energy were defined similarly to the total interaction energy. This method has been successfully applied to investigate the adsorption and desorption of proteins or macromolecule on the inorganic material surface. − The data were saved every 2000 steps and derived from the saved frames within these simulations.…”

Section: Methodsmentioning

confidence: 99%

Comprehensive Study of the Effects of Nanopore Structures on Enzyme Activity for the Enzyme Based Electrochemical Biosensors Based on Molecular Simulation

et al. 2016

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Assembly of biocompatible nanostructures to retain the enzyme activity and improve the biocatalytic ability is a decisive factor for enhancing the performance of enzyme biosensors. However, there is still a lack of molecular level understandings of the physicochemical interaction mechanism at the interface of biosensor electrodes and enzymes. Here, for the first time at molecular level, the effects of two classic biosensor electrode materials with different electrical properties and morphologies and glucose oxidase (GOD) on retaining the enzyme conformation were analyzed by molecular dynamics simulation. First, for the immobilization of GOD, the interfaces of zinc oxide (ZnO) with different electrical properties and 10 nm diameter ZnO nanopore were studied. Then, to simulate the sensing process when electric voltages are applied, positively charged gold planes and 10 nm diameter gold nanopore were investigated as well. The results showed that the nanopore structure was confirmed to be well adapted for the enzyme conformation retaining compared to the plane structure for both ZnO and gold materials, and they almost fit well with the sensitivity measurement results from many previously reported experimental studies. This study also indicates that molecular modeling of the interactions between biomolecules and functional nanostructures is helpful for developing high performance enzyme nanobiosensors.

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“…Note that the presence of adsorbates usually result in a different polarity of the surface, necessitating a spontaneous reconstruction since a polar surface is unstable. [23][24][25][26] To investigate the stability of surface with hydrogen or uorine adsorption, we performed a geometric optimization, as well as Born-Oppenheim molecular dynamic simulations with AA stacking. 46 The canonical ensemble (NVT) simulation with total time of 5 ps and time step of 1 fs are performed at the temperature of 300 and 700 K, respectively.…”

Section: Aa-stacked Zno Bilayermentioning

confidence: 99%

“…[16][17][18] Notably, polar oxide surfaces of compound semiconductors are electrostatic unstable due to the presence of this macroscopic dipole, which can be compensated by modication of charge density or at a critical lm thickness which is a new compensation mechanism. [19][20][21][22][23][24][25][26] The energetically preferred growth direction of ZnO is the (0001) axis, along which Zn and O planes alternate in a regular fashion. Experimentally, Tushce et al have successfully synthesized twomonolayer-thick depolarized ZnO (0001) lms deposited on Ag (111) surface, where Zn and O atoms are arranged in planar sheet like in the hexagonal boron-nitride (h-BN) monolayer.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure engineering in chemically modified ultrathin ZnO nanofilms via a built-in heterointerface

et al. 2014

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Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface

Cited by 43 publications

References 21 publications

Dependence of Catalyst Surface in Photocatalytic Degradation of Phenyl Urea Herbicides

Dependence of Catalyst Surface in Photocatalytic Degradation of Phenyl Urea Herbicides

Comprehensive Study of the Effects of Nanopore Structures on Enzyme Activity for the Enzyme Based Electrochemical Biosensors Based on Molecular Simulation

Electronic structure engineering in chemically modified ultrathin ZnO nanofilms via a built-in heterointerface

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