Theory of Hetero-Interfaces and Surfaces: From Fundamentals to Applications
A special issue of Surfaces (ISSN 2571-9637).
Deadline for manuscript submissions: closed (15 October 2020) | Viewed by 15138
Interests: theoretical surface science; ab initio surface thermodynamics; surface oxidation; surface oxides and metal surfaces; molecular adsorption; heterogeneous catalysis; computational surface spectroscopy and microscopy
Interests: atomic and electronic structure of solids, surfaces, interfaces, and nanostructures; surface science; catalysis; opto-, spin- and nano-electronics; sensors
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
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. Dr. Aloysius Soon
Prof. Catherine Stampfl
Prof. Sergey V. Levchenko
Manuscript Submission Information
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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.
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