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Natacha Bourgeois

Bio: Natacha Bourgeois is an academic researcher from University of Paris. The author has contributed to research in topics: Hydride & Monte Carlo method. The author has an hindex of 5, co-authored 6 publications receiving 301 citations. Previous affiliations of Natacha Bourgeois include Centre national de la recherche scientifique.

Papers
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Journal ArticleDOI
TL;DR: In this paper, a review of the latest activities on both fundamental aspects of Mg-based hydrides and their applications is presented, as well as a historic overview on the topic and outlines projected future developments.

411 citations

Journal ArticleDOI
TL;DR: Zengen as discussed by the authors is a script-tool that automatically generates first-principles input files of all the ordered compounds of a given crystal structure in a given system, which can then be used in the thermodynamic phase modeling.
Abstract: “ZenGen” is a script-tool which helps us to automatically generate first-principles input files of all the ordered compounds of a given crystal structure in a given system. The complete set of heats of formation of each end-members can then easily be used in the thermodynamic phase modeling. “ZenGen” is a free and open source code, which can be downloaded from http://zengen.cnrs.fr . In order to test its applicability, we have chosen the quaternary system, Cr–Mo–Ni–Re as a case study to be investigated. The binary solid solution parameters have been estimated from special quasirandom structures (SQS) calculations. The σ-phase has been fully described without any adaptation to its crystal structure, i.e. with a 5-sublattice model, through first-principles calculation of the 4 5 = 1024 different ordered quaternary configurations. Several tentative ab initio phase diagrams are presented.

38 citations

Journal ArticleDOI
TL;DR: First-principles calculations were systematically performed for 31 binary metal-hydrogen systems on a set of 30 potential crystal structures selected on the basis of experimental data and possible interstitial sites, providing a global overview of hydride relative stabilities and relevant input data for thermodynamic modeling methods.
Abstract: First-principles calculations were systematically performed for 31 binary metal–hydrogen (M–H) systems on a set of 30 potential crystal structures selected on the basis of experimental data and possible interstitial sites. For each M–H system, the calculated enthalpies of formation were represented as functions of H composition. The zero-point energy correction was considered for the most stable hydrides via additional harmonic phonon calculations. The sequence of stable hydrides (ground-state) given by the convex hull was found in satisfactory agreement with the experimental data. In addition, new high pressure dihydrides and trihydrides were predicted, providing orientations for new materials synthesis. The overall results provide a global overview of hydride relative stabilities and relevant input data for thermodynamic modeling methods.

34 citations

Journal ArticleDOI
TL;DR: A new phenomenon was highlighted, which has never been anticipated, consisting in an inversion of the isotope effect when the temperature increases, which explains the experimentally observed relative stability of hydride, deuteride and tritide compounds.
Abstract: The present study focuses on the impact of the vibrational frequencies on the thermodynamic behavior of hydrides, deuterides and tritides, using high scale harmonic phonon calculations based on first-principle calculations. 115 MH y hydrides were considered, for [Formula: see text] with M among 30 metallic elements. The results were found to be in good agreement with the available experimental data and pointed out trends on the evolution of the hydride zero point energy as a function of the crystal structure and the host metal nature. Based on this information, the vibration contribution to the formation enthalpy was deduced. This contribution is responsible for the differences between the enthalpies and therefore pressures of formation of the hydride, deuteride and tritide compounds. This so-called 'isotope effect' is experimentally observed but has never been studied by large scale calculations. A straightforward method has been developed allowing to quantify the isotope effect at non zero temperature. It explains the experimentally observed relative stability of hydride, deuteride and tritide compounds. As a major achievement, a new phenomenon was highlighted, which has never been anticipated, consisting in an inversion of the isotope effect when the temperature increases.

13 citations

Journal ArticleDOI
TL;DR: In this paper, a new thermodynamic assessment of the Ni-H system has been carried out, taking into account the hydride formation and the presence of the miscibility gap.
Abstract: A new thermodynamic assessment of the Ni-H system has been carried out. It takes into account the hydride formation and the presence of the miscibility gap. A complete literature study was reviewed in order to include high pressure data for the assessment. In addition to experimental data, first principles calculations were realized and used. The fcc solid solution of hydrogen in nickel was studied in the frame of the Cluster Expansion Method. Furthermore, a high pressure model was used to take into account the condensed phase compressibility at high pressure. Quasi-harmonic phonon calculations results were used to optimize the parameters related to this model.

6 citations


Cited by
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Journal ArticleDOI
TL;DR: In this article, options for the large-scale storage of hydrogen are reviewed and compared based on fundamental thermodynamic and engineering aspects and the application of certain storage technologies, such as liquid hydrogen, methanol, ammonia, and dibenzyltoluene, is found to be advantageous in terms of storage density, cost of storage, and safety.

553 citations

Journal ArticleDOI
TL;DR: In this article, the authors present a review of the development of hydrogen storage materials, methods and techniques, including electrochemical and thermal storage systems, and an outlook for future prospects and research on hydrogen-based energy storage.

439 citations

Journal ArticleDOI
TL;DR: In this paper, a review of the latest activities on both fundamental aspects of Mg-based hydrides and their applications is presented, as well as a historic overview on the topic and outlines projected future developments.

411 citations

Journal ArticleDOI
TL;DR: This review aims to understand and explain the underpinnings of the innovative concepts and strategies developed over the past decade to tune the thermodynamics and kinetics of hydrogen storage reactions, with several promising directions and strategies that could lead to the next generation of solid-state materials for hydrogen storage applications.
Abstract: Knowledge and foundational understanding of phenomena associated with the behavior of materials at the nanoscale is one of the key scientific challenges toward a sustainable energy future. Size reduction from bulk to the nanoscale leads to a variety of exciting and anomalous phenomena due to enhanced surface-to-volume ratio, reduced transport length, and tunable nanointerfaces. Nanostructured metal hydrides are an important class of materials with significant potential for energy storage applications. Hydrogen storage in nanoscale metal hydrides has been recognized as a potentially transformative technology, and the field is now growing steadily due to the ability to tune the material properties more independently and drastically compared to those of their bulk counterparts. The numerous advantages of nanostructured metal hydrides compared to bulk include improved reversibility, altered heats of hydrogen absorption/desorption, nanointerfacial reaction pathways with faster rates, and new surface states cap...

399 citations

Journal ArticleDOI
TL;DR: An overview of the main hydrogen production and storage technologies, along with their challenges is presented in this paper, which helps to identify technologies that have sufficient potential for large-scale energy applications that rely on hydrogen.

170 citations