1. Experimental and Theoretical Investigations on the Influence of A on the Hydrogen Sorption Properties of ANiy Compounds, A = {Y, Sm, Gd}
- Author
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Nicolas Madern, Junxian Zhang, Michel Latroche, Jean-Claude Crivello, Judith Monnier, Institut de Chimie et des Matériaux Paris-Est (ICMPE), Institut de Chimie du CNRS (INC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), and Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Hydrogen sorption ,Materials science ,Phase stability ,Thermodynamics ,[CHIM.MATE]Chemical Sciences/Material chemistry ,02 engineering and technology ,Electronic structure ,[CHIM.INOR]Chemical Sciences/Inorganic chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Stability (probability) ,Standard enthalpy of formation ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,General Energy ,Density functional theory ,Physical and Theoretical Chemistry ,Single phase ,0210 nano-technology ,ComputingMilieux_MISCELLANEOUS - Abstract
The phase stability, electronic structure, magnetic and mechanical properties of ANiy compounds, A = {Y, Sm, Gd}, y = {2, 3, 72, 195, 4, 5}, and A2Ni7H8 hydrides have been investigated by systematic first-principles calculations. Supported by a discussion to understand the role of A and y parameters, the results are compared with published and new experimental data regarding the heat of formation of some compounds and their hydrides. The main results can be summarized as follows: (i) ANi3 and A2Ni7 are clearly stable by the density functional theory calculation, whereas the stability of ANiy for y>72 is not highlighted distinctively, in agreement with the difficulty to identify a single phase by experimental synthesis for some compounds such as Y5Ni19; (ii) ANiy compounds are found more rigid for A = Y and may explained the difficulty to observe Y5Ni19 in comparison with Sm5Ni19 and Gd5Ni19; and (iii) the calculated and measured heats of formation of A2Ni7H8 hydrides are found in good agreement, around −2...
- Published
- 2019
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