{"title":"关于掺杂 Hf 和 Ti 促进 ZrCoH3 中氢气释放机理的第一性原理研究","authors":"","doi":"10.1016/j.physb.2024.416591","DOIUrl":null,"url":null,"abstract":"<div><div>This paper reveals the mechanism of Hf and Ti doping promoting hydrogen release in ZrCoH<sub>3</sub>. Different from previous experimental methods, this study employs the plane wave pseudopotential method and density functional theory to predict the relationship between the formation energy and electronic structure of the ZrCoH<sub>3</sub>-Hf/Ti system, and uses theoretical calculations to guide the modification design of ZrCoH<sub>3</sub>. Firstly, by calculating the thermodynamic properties of the ZrCoH<sub>3</sub>-Hf/Ti system and combining the density of states theory, the bonding characteristics and dehydrogenation preference between H atoms and neighboring metal atoms in the ZrCoH<sub>3</sub>-Hf/Ti system are determined. Additionally, the electronic structure of the ZrCoH<sub>3</sub>-Hf/Ti system is calculated to elucidate the hybridization of bonding and antibonding orbitals between atoms in the ZrCoH<sub>3</sub>-Hf/Ti system. Moreover, D<sub>Co-d</sub> is utilized to measure the strength of antibonding interactions in the ZrCoH<sub>3</sub>-Hf/Ti system. The main cause of antibonding interactions in the ZrCoH<sub>3</sub>-Hf/Ti system is attributed to the variation in formation energy, and the change in antibonding interactions is sensitive to the variation in formation energy. Finally, a feasible method to improve the properties of ZrCoH<sub>3</sub> is proposed, which involves modifying the electronic structure to increase the partial density of states at the Fermi energy level, making the formation energy of hydrides less negative and forcing the structure to be more unstable. This method has potential application value in the modification of ZrCoH<sub>3</sub>.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles study on the mechanism of Hf and Ti doping promoting hydrogen release in ZrCoH3\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416591\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This paper reveals the mechanism of Hf and Ti doping promoting hydrogen release in ZrCoH<sub>3</sub>. Different from previous experimental methods, this study employs the plane wave pseudopotential method and density functional theory to predict the relationship between the formation energy and electronic structure of the ZrCoH<sub>3</sub>-Hf/Ti system, and uses theoretical calculations to guide the modification design of ZrCoH<sub>3</sub>. Firstly, by calculating the thermodynamic properties of the ZrCoH<sub>3</sub>-Hf/Ti system and combining the density of states theory, the bonding characteristics and dehydrogenation preference between H atoms and neighboring metal atoms in the ZrCoH<sub>3</sub>-Hf/Ti system are determined. Additionally, the electronic structure of the ZrCoH<sub>3</sub>-Hf/Ti system is calculated to elucidate the hybridization of bonding and antibonding orbitals between atoms in the ZrCoH<sub>3</sub>-Hf/Ti system. Moreover, D<sub>Co-d</sub> is utilized to measure the strength of antibonding interactions in the ZrCoH<sub>3</sub>-Hf/Ti system. The main cause of antibonding interactions in the ZrCoH<sub>3</sub>-Hf/Ti system is attributed to the variation in formation energy, and the change in antibonding interactions is sensitive to the variation in formation energy. Finally, a feasible method to improve the properties of ZrCoH<sub>3</sub> is proposed, which involves modifying the electronic structure to increase the partial density of states at the Fermi energy level, making the formation energy of hydrides less negative and forcing the structure to be more unstable. This method has potential application value in the modification of ZrCoH<sub>3</sub>.</div></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921452624009323\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624009323","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
First-principles study on the mechanism of Hf and Ti doping promoting hydrogen release in ZrCoH3
This paper reveals the mechanism of Hf and Ti doping promoting hydrogen release in ZrCoH3. Different from previous experimental methods, this study employs the plane wave pseudopotential method and density functional theory to predict the relationship between the formation energy and electronic structure of the ZrCoH3-Hf/Ti system, and uses theoretical calculations to guide the modification design of ZrCoH3. Firstly, by calculating the thermodynamic properties of the ZrCoH3-Hf/Ti system and combining the density of states theory, the bonding characteristics and dehydrogenation preference between H atoms and neighboring metal atoms in the ZrCoH3-Hf/Ti system are determined. Additionally, the electronic structure of the ZrCoH3-Hf/Ti system is calculated to elucidate the hybridization of bonding and antibonding orbitals between atoms in the ZrCoH3-Hf/Ti system. Moreover, DCo-d is utilized to measure the strength of antibonding interactions in the ZrCoH3-Hf/Ti system. The main cause of antibonding interactions in the ZrCoH3-Hf/Ti system is attributed to the variation in formation energy, and the change in antibonding interactions is sensitive to the variation in formation energy. Finally, a feasible method to improve the properties of ZrCoH3 is proposed, which involves modifying the electronic structure to increase the partial density of states at the Fermi energy level, making the formation energy of hydrides less negative and forcing the structure to be more unstable. This method has potential application value in the modification of ZrCoH3.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces