Special Issue "Theory of Hetero-Interfaces and Surfaces: from Fundamentals to Applications"

A special issue of Surfaces (ISSN 2571-9637).

Deadline for manuscript submissions: 15 October 2020.

Special Issue Editors

Prof. Aloysius Soon
Website
Guest Editor
Department of Materials Science and Engineering, Yonsei University, Seoul 120749, South Korea
Interests: theoretical surface science; Ab initio surface thermodynamics; surface oxidation; surface oxides and metal surfaces; molecular adsorption; heterogeneous catalysis; computational surface spectroscopy and microscopy
Prof. Catherine Stampfl
Website
Guest Editor
The University of Sydney, School of Physics, Sydney, Australia
Interests: Atomic and electronic structure of solids, surfaces, interfaces, and nanostructures; Surface science; catalysis; opto-, spin- and nano-electronics; sensors
Prof. Sergey V. Levchenko

Guest Editor
Skolkovo Institute of Science and Technology
Interests: Ab initio electronic-structure methods (quantum chemistry, DFT); ab initio atomistic thermodynamics; first-principles multiscale methods (kinetic Monte Carlo); interactions of atoms and molecules at surfaces; computational heterogeneous catalysis and electrochemistry; defects at surfaces and interfaces; polarons; artificial intelligence for materials science; conversion of methane and carbon dioxide; polar surfaces; ferroelectric materials; batteries

Special Issue Information

Dear Colleagues,

Interfaces such as free surfaces, phase and grain boundaries are ubiquitous to most technologically relevant material systems. The relationship between interfaces and their immediate environment by and large dictate the functionality of materials. With the advent of modern electronic structure methods and high-performance computing, tremendous progress in the multi-scale theoretical and computational treatment of surfaces and interfaces (as well as the associated on-surface chemical processes) is observed in recent years. 

Now, besides routine ab initio description of the electronic structure and total energies of surfaces and interfaces, a hierarchy of theoretical and computational methods are now available to address the thermodynamics and kinetics of surfaces and interfaces in the presence of different external fields (electric, magnetic, stress, thermal, etc) and diverse environmental medium (gas, liquid, vacuum, etc). Of particular interest are the fundamentals of surface and interface structure, the science and engineering of materials under operational conditions such as those in advanced batteries, fuel cells, electronic, magnetic and optical devices, catalysts, and sensors. 

The aim of this Special Issue is to offer an open-access forum where researchers in the broad fields of physics, chemistry, and materials science (and related engineering disciplines) can present state-of-the-art advances in theoretical/computational surface and interface science. In this Special Issue, papers addressing both fundamental and applied aspects of theoretical, modeling, big-data analysis, and informatics methodology in surface and interface structure predictions (and associated surface reactions), as well as structure-property relations across various length and time scales are very welcome.

Given the global covid-19 situation, we decide to postpone the deadline to end of August to provide more time for authors.

Prof. Aloysius Soon
Prof. Catherine Stampfl
Prof. Sergey V. Levchenko
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Surfaces is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Published Papers (5 papers)

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Research

Open AccessArticle
Monolayer Gas Adsorption on Graphene-Based Materials: Surface Density of Adsorption Sites and Adsorption Capacity
Surfaces 2020, 3(3), 423-432; https://doi.org/10.3390/surfaces3030031 - 24 Aug 2020
Abstract
Surface density of adsorption sites on an adsorbent (including affinity-based sensors) is one of the basic input parameters in modeling of process kinetics in adsorption based devices. Yet, there is no simple expression suitable for fast calculations in current multiscale models. The published [...] Read more.
Surface density of adsorption sites on an adsorbent (including affinity-based sensors) is one of the basic input parameters in modeling of process kinetics in adsorption based devices. Yet, there is no simple expression suitable for fast calculations in current multiscale models. The published experimental data are often application-specific and related to the equilibrium surface density of adsorbate molecules. Based on the known density of adsorbed gas molecules and the surface coverage, both of these in equilibrium, we obtained an equation for the surface density of adsorption sites. We applied our analysis to the case of pristine graphene and thus estimated molecular dynamics of adsorption on it. The monolayer coverage was determined for various pressures and temperatures. The results are verified by comparison with literature data. The results may be applicable to modeling of the surface density of adsorption sites for gas adsorption on other homogeneous crystallographic surfaces. In addition to it, the obtained analytical expressions are suitable for training artificial neural networks determining the surface density of adsorption sites on a graphene surface based on the known binding energy, temperature, mass of adsorbate molecules and their affinity towards graphene. The latter is of interest for multiscale modelling. Full article
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Open AccessArticle
Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60
Surfaces 2020, 3(3), 408-422; https://doi.org/10.3390/surfaces3030030 - 19 Aug 2020
Abstract
Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen [...] Read more.
Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen adsorption on the surfaces of pristine, Ru-encapsulated, -doped and -supported C60 are reported. The results show that adsorption on the pristine C60 is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H2 more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C60 surface supported with Ru. Full article
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Open AccessArticle
Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron
Surfaces 2020, 3(3), 381-391; https://doi.org/10.3390/surfaces3030028 - 04 Aug 2020
Abstract
In the present work, the mechanical properties of nanocrystalline body-centered cubic (BCC) iron with an average grain size of 10 Å were investigated using molecular dynamics (MD) simulations. The structure has one layer of crystal grains, which means such a model could represent [...] Read more.
In the present work, the mechanical properties of nanocrystalline body-centered cubic (BCC) iron with an average grain size of 10 Å were investigated using molecular dynamics (MD) simulations. The structure has one layer of crystal grains, which means such a model could represent a structure with directional crystallization. A series of uniaxial tensile tests with different strain rates and temperatures was performed until the full rupture of the model. Moreover, tensile tests of the models with a void at the center and shear tests were carried out. In the tensile test simulations, peak stress and average values of flow stress increase with strain rate. However, the strain rate does not affect the elasticity modulus. Due to the presence of void, stress concentrations in structure have been observed, which leads to dislocation pile-up and grain boundary slips at lower strains. Furthermore, the model with the void reaches lower values of peak stresses as well as stress overshoot compared to the no void model. The study results provide a better understanding of the mechanical response of nanocrystalline BCC iron under various loadings. Full article
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Open AccessArticle
Montecarlo Simulation and HAXPES Analysis of Organosilane Segregation in Titania Xerogel Films; Towards a Generic Surface Chemofunctionalization Process
Surfaces 2020, 3(3), 352-365; https://doi.org/10.3390/surfaces3030026 - 28 Jul 2020
Abstract
The formation of xerogels implies a sequence of hydrolysis and condensation reactions, which are intricate to analyze in heteromolecular sols. We analyze by probabilistic Montecarlo methods the development of hybrid organosilane–titania xerogels and illustrate how partial charges of the reacting molecules can help [...] Read more.
The formation of xerogels implies a sequence of hydrolysis and condensation reactions, which are intricate to analyze in heteromolecular sols. We analyze by probabilistic Montecarlo methods the development of hybrid organosilane–titania xerogels and illustrate how partial charges of the reacting molecules can help estimating relative probabilities for the condensation of the molecules. Since the condensation rate of Ti alkoxides is much higher than the corresponding rate of Si alkoxides (especially if bearing a non-hydrolizable group), by imposing a fast condensation process in agreement with low pH kinetics, the process leads to a surface segregation of the organosilane. The simulation results are compared with results of characterization of thin condensates of two different organosilanes within a titanium–isopropoxide matrix. Non-destructive in-depth profiles were obtained by hard x-ray photoelectron spectroscopy, which can resolve through estimation of Si and specific moieties of the organosilane molecules the progress of the condensation. These results are relevant for the generalization of chemo-functionalization processes by kinetic demixing of organosilanes, which have myriad applications in biomedicine and biotechnology. Full article
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Open AccessArticle
Surface Plasmon Resonance-Based Temperature Sensor with Outer Surface Metal Coating on Multi-Core Photonic Crystal Fibre
Surfaces 2020, 3(3), 337-351; https://doi.org/10.3390/surfaces3030025 - 20 Jul 2020
Abstract
We report an innovative design of a multi-core photonic crystal fibre-based surface plasmon resonance temperature sensor using ethanol and benzene as temperature-sensitive materials with a segmented outer-surface metal coating scheme. A stable sensing performance for a detection range of 10–80 C was [...] Read more.
We report an innovative design of a multi-core photonic crystal fibre-based surface plasmon resonance temperature sensor using ethanol and benzene as temperature-sensitive materials with a segmented outer-surface metal coating scheme. A stable sensing performance for a detection range of 10–80 C was found while using ethanol as the temperature-sensitive material; while using benzene both blue and red frequency shifts were observed. The maximum temperature sensitivities obtained from this proposed temperature sensor were 360 pm/ C and 23.3 nm/ C with resolutions of 2.78 × 10 1 C and 4.29 × 10 3 C, respectively, when using ethanol or benzene as the sensing medium. Full article
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