Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides
文献类型：期刊论文
| 作者 | Pena-Alvarez, Miriam4,5; Binns, Jack2,3; Marques, Miriam4,5; Kuzovnikov, Mikhail A.4,5; Dalladay-Simpson, Philip2; Pickard, Chris J.1,6; Ackland, Graeme J.4,5; Gregoryanz, Eugene2,4,5,7; Howie, Ross T.2,4,5 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2022-09-15 |
| 卷号 | 13 |
| ISSN号 | 1948-7185 |
| DOI | 10.1021/acs.jpclett.2c02157 |
| 通讯作者 | Pena-Alvarez, Miriam(mpenaal@ed.ac.uk) ; Howie, Ross T.(ross.howie@ed.ac.uk) |
| 英文摘要 | Through a series of high pressure diamond anvil experiments, we report the synthesis of alkaline earth (Ca, Sr, Ba) tetrahydrides, and investigate their properties through Raman spectroscopy, X-ray diffraction, and density functional theory calculations. The tetrahydrides incorporate both atomic and quasi-molecular hydrogen, and we find that the frequency of the intramolecular stretching mode of the H(2 )units downshifts from Ca to Sr and to Ba upon compression. The experimental results indicate that the larger the host cation, the longer the H-2(delta-) bond. Analysis of the electron localization function (ELF) demonstrates that the lengthening of the H-H bond is caused by the charge transfer from the metal to H-2 and by the steric effect of the metal host on the H-H bond. This effect is most prominent for BaH4, where the precompression of H(2)(delta-)( )units at 50 GPa results in bond lengths comparable to that of pure H2 above 275 GPa. |
| WOS关键词 | SOLID HYDROGEN ; PRESSURE ; DEPENDENCE ; TRANSITION ; HYDRIDE ; VIBRON ; PHASE |
| 资助项目 | UKRI Future Leaders Fellowship[Mrc-Mr/T043733/1] ; European Research Council (ERC) Grant Hecate[695527] ; European Research Council (ERC) under the European Union[948895] ; National Science Foundation of China[11974034] ; National Science Foundation, Earth Sciences[EAR-1634415] ; U.S. Department of Energy[DE-FG02-94ER14466] ; U.S. Department of Energy[DE-AC02-06CH11357] ; EPSRC[EP/P020194/1] ; EPSRC[EP/T022213/1] ; UKCP consortium under the EPSRC[EP/P022561/1] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000862321000001 |
| 资助机构 | UKRI Future Leaders Fellowship ; European Research Council (ERC) Grant Hecate ; European Research Council (ERC) under the European Union ; National Science Foundation of China ; National Science Foundation, Earth Sciences ; U.S. Department of Energy ; EPSRC ; UKCP consortium under the EPSRC |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/129139]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Pena-Alvarez, Miriam; Howie, Ross T. |
| 作者单位 | 1.Tohoku Univ, Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan 2.Ctr High Pressure Sci & Technol Adv Res, Shanghai 100094, Peoples R China 3.RMIT Univ, Sch Sci, Melbourne, Vic 3000, Australia 4.Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh EH9 3FD, Midlothian, Scotland 5.Univ Edinburgh, Sch Phys & Astron, Edinburgh EH9 3FD, Midlothian, Scotland 6.Univ Cambridge, Dept Mat Sci & Met, Cambridge CB3 0FS, England 7.Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pena-Alvarez, Miriam,Binns, Jack,Marques, Miriam,et al. Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2022,13. |
| APA | Pena-Alvarez, Miriam.,Binns, Jack.,Marques, Miriam.,Kuzovnikov, Mikhail A..,Dalladay-Simpson, Philip.,...&Howie, Ross T..(2022).Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,13. |
| MLA | Pena-Alvarez, Miriam,et al."Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 13(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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