Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System
Апстракт
Lithium amide (LiNH(2)) and imide (Li(2)NH) have recently attracted much attention as part of the Li-H-N system suitable for hydrogen (H) storage applications. However, the ground-state imide structure is still unknown with at least six candidate structures, with ground state energies all very close to one another. In order to discover possible pathways for the imide-amide-imide transformations during the hydrogen absorption/desorption cycles, we have examined the molecular structures involved (along with their changes during these processes) using ab-initio calculations based on the linear combination of atomic orbitals (LCAO). In addition, the influence of Li substitution by some other elements of interest on the system behaviour was investigated. These analyses were complemented by density functional theory (DFT) calculations of several crystal structures appearing in the processes. In this way a thorough insight into the structures and the processes taking place at atomic level is ...attained, providing a starting point for understanding these complicated systems, and the mechanisms governing their transformations.
Извор:
Acta Physica Polonica A, 2011, 120, 2, 242-245Финансирање / пројекти:
- Истраживања локалних структура и кластера у чврстом стању (RS-MESTD-MPN2006-2010-141009)
Напомена:
- 12th Annual YUCOMAT Conference, Sep 06-10, 2010, Herceg Novi, Montenegro
DOI: 10.12693/APhysPolA.120.242
ISSN: 0587-4246
WoS: 000291836900009
Scopus: 2-s2.0-79960114562
Колекције
Институција/група
VinčaTY - JOUR AU - Ivanović, Nenad AU - Radisavljević, Ivana AU - Novaković, Nikola AU - Manasijević, Miodrag AU - Colognesi, D. PY - 2011 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6917 AB - Lithium amide (LiNH(2)) and imide (Li(2)NH) have recently attracted much attention as part of the Li-H-N system suitable for hydrogen (H) storage applications. However, the ground-state imide structure is still unknown with at least six candidate structures, with ground state energies all very close to one another. In order to discover possible pathways for the imide-amide-imide transformations during the hydrogen absorption/desorption cycles, we have examined the molecular structures involved (along with their changes during these processes) using ab-initio calculations based on the linear combination of atomic orbitals (LCAO). In addition, the influence of Li substitution by some other elements of interest on the system behaviour was investigated. These analyses were complemented by density functional theory (DFT) calculations of several crystal structures appearing in the processes. In this way a thorough insight into the structures and the processes taking place at atomic level is attained, providing a starting point for understanding these complicated systems, and the mechanisms governing their transformations. T2 - Acta Physica Polonica A T1 - Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System VL - 120 IS - 2 SP - 242 EP - 245 DO - 10.12693/APhysPolA.120.242 ER -
@article{ author = "Ivanović, Nenad and Radisavljević, Ivana and Novaković, Nikola and Manasijević, Miodrag and Colognesi, D.", year = "2011", abstract = "Lithium amide (LiNH(2)) and imide (Li(2)NH) have recently attracted much attention as part of the Li-H-N system suitable for hydrogen (H) storage applications. However, the ground-state imide structure is still unknown with at least six candidate structures, with ground state energies all very close to one another. In order to discover possible pathways for the imide-amide-imide transformations during the hydrogen absorption/desorption cycles, we have examined the molecular structures involved (along with their changes during these processes) using ab-initio calculations based on the linear combination of atomic orbitals (LCAO). In addition, the influence of Li substitution by some other elements of interest on the system behaviour was investigated. These analyses were complemented by density functional theory (DFT) calculations of several crystal structures appearing in the processes. In this way a thorough insight into the structures and the processes taking place at atomic level is attained, providing a starting point for understanding these complicated systems, and the mechanisms governing their transformations.", journal = "Acta Physica Polonica A", title = "Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System", volume = "120", number = "2", pages = "242-245", doi = "10.12693/APhysPolA.120.242" }
Ivanović, N., Radisavljević, I., Novaković, N., Manasijević, M.,& Colognesi, D.. (2011). Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System. in Acta Physica Polonica A, 120(2), 242-245. https://doi.org/10.12693/APhysPolA.120.242
Ivanović N, Radisavljević I, Novaković N, Manasijević M, Colognesi D. Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System. in Acta Physica Polonica A. 2011;120(2):242-245. doi:10.12693/APhysPolA.120.242 .
Ivanović, Nenad, Radisavljević, Ivana, Novaković, Nikola, Manasijević, Miodrag, Colognesi, D., "Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System" in Acta Physica Polonica A, 120, no. 2 (2011):242-245, https://doi.org/10.12693/APhysPolA.120.242 . .