A scientific journal selects an article signed by UJI and CDMF researchers for its collection «Highlights of 2016»



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## A scientific journal selects an article signed by UJI and CDMF researchers for its collection «Highlights of 2016»

05/05/2017 |
SCP

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Image resource highlights In2O3bis
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Image resource highlights In2O3

* [![ highlights In2O3bis](/com/investigacio/arxiu/noticies/2017/4/highlights/In2O3bis.jpg)](#)
* [![ highlights In2O3](/com/investigacio/arxiu/noticies/2017/4/highlights/In2O3.jpg)](#)

The editorial team of the journal *Modelling and Simulation in Materials Science and Engineering* (MSMSE) has selected a research article signed by lecturers from the Universitat Jaume I (UJI) and the Centre for the Development of Functional Materials (CDMF) of the Federal University of Sao Carlos (Brazil) to include it in the exclusive "Highlights of 2016" collection.

The collection includes the main articles published in MSMSE each year, selected by the editors and reviewers for their novelty, scientific impact and quality.

In the article “[A 3D platform for the morphology modulation of materials: first principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, α-Fe2O3, and In2O3](http://iopscience.iop.org/article/10.1088/0965-0393/24/2/025007)” have participated Dr. Juan Andrés Bort, main researcher, and Dr. Lourdes Gracia from the research group Theoretical and Computational Chemistry at the Department of Physical and Analytical Chemistry from the Universitat Jaume I (UJI) and the lecturer Elson Longo, director of the CDMF, together with Mateus Ferrer and Amanda Gouveia. This work is part of the doctoral thesis of the last two authors. It was carried out during a research stay at the UJI in 2015 within the collaboration agreement between the UJI and the CDMF.

The paper presents a new method recently developed by the research team that shows how to explain and predict the thermodynamics and surface structure of solid materials at macroscale and nanoscale by using the principles, methods and techniques of theoretical and computational chemistry. In particular, this method is useful for predicting and evaluating the morphological transformation of metal oxides. It is possible to access all the morphologies that can present these materials, which serve as a guide for researchers in the analysis of the images obtained from electron microscopes and thus understand and rationalize the control of the crystalline form that is obtained during synthesis, handling the surface chemistry and the relative values ​​of the surface energies of the different faces of the material.

The control of the morphology of a micro/nanocrystal is currently a scientific challenge, since it is fundamental and is the basis for subsequent applications of technological interest such as catalysis, sensorial properties, bactericides, etc.

Figure: crystallographic structure and morphologies of In2O3 with crystal planes.

More information: <http://iopscience.iop.org/journal/0965-0393/page/highlights-of-2016>

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