Natacha Bourgeois, Jean-Claude Crivello, Pierre Cénédèse, Jean-Marc Joubert
文献索引:10.1021/acscombsci.7b00050
全文:HTML全文
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. Besides, 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.
|
A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5-a]pyrimidi...
2018-04-06 [10.1021/acscombsci.8b00032] |
|
Solid-Phase Synthesis of β-Hydroxy Ketones Via DNA-Compatibl...
2018-04-03 [10.1021/acscombsci.8b00001] |
|
Construction of Druglike 2-Amido Benzo[d]imidazole Analogues...
2018-03-26 [10.1021/acscombsci.8b00004] |
|
Development and Application of a Sensitive Peptide Reporter ...
2018-03-23 [10.1021/acscombsci.7b00193] |
|
A General Small-Angle X-ray Scattering-Based Screening Proto...
2018-03-23 [10.1021/acscombsci.8b00007] |
首页 |
期刊大全 |
MSDS查询 |
化工产品分类 |
生物活性化合物 |
关于我们 |
免责声明:知识产权问题请联系 service1@chemsrc.com
Copyright © 2026 ChemSrc All Rights Reserved