Interaction of light alkali metals with ammonia borane: a theoretical study
Апстракт
Ammonia borane – AB (formula: NH3-BH3) has been known for its extraordinary gravimetric hydrogen capacity (nearly 20 wt.%) and is therefore considered as promising hydrogen storage material. However, there are several drawbacks to overcome, namely dehydrogenation kinetics is rather poor, and three-step desorption releases contaminated hydrogen with each subsequent step requiring significantly higher temperature. In addition, there are detrimental by-products (e.g., borasine, diborane) that also limit its practical application. Eliminating at least borasine release is possible through the reaction of alkali metal (M=Li, Na) with AB and producing monometallic amidoborane salts MAB. In this paper, electronic structure calculations and the analysis of charge density topology of pure AB, lithium, and sodium amidoboranes were performed in order to investigate cohesion and bonding nature. The influence of the specific alkali metal substitution will be assessed using calculated IR and Raman sp...ectra and analysis of vibrational bands in comparison to pure AB.
Извор:
4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications, 2021, 17-Издавач:
- Belgrade : Faculty of Physical Chemistry, University of Belgrade
Напомена:
- 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications ; September 22-23, 2021 ; Online meeting
- 4th International Meeting on Materials Science for Energy Related Applications held on September 22-23, 2021 at the University of Belgrade, Faculty of Physical Chemistry, Belgrade, Serbia (online meeting) is a satellite event of PHYSICAL CHEMISTRY 2021 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry Organized by UNIVERSITY OF BELGRADE FACULTY OF PHYSICAL CHEMISTRY Belgrade, Serbia
Колекције
Институција/група
VinčaTY - CONF AU - Paskaš Mamula, Bojana AU - Milanović, Igor AU - Kuzmanović, Bojana AU - Biliškov, Nikola AU - Novaković, Nikola PY - 2021 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11297 AB - Ammonia borane – AB (formula: NH3-BH3) has been known for its extraordinary gravimetric hydrogen capacity (nearly 20 wt.%) and is therefore considered as promising hydrogen storage material. However, there are several drawbacks to overcome, namely dehydrogenation kinetics is rather poor, and three-step desorption releases contaminated hydrogen with each subsequent step requiring significantly higher temperature. In addition, there are detrimental by-products (e.g., borasine, diborane) that also limit its practical application. Eliminating at least borasine release is possible through the reaction of alkali metal (M=Li, Na) with AB and producing monometallic amidoborane salts MAB. In this paper, electronic structure calculations and the analysis of charge density topology of pure AB, lithium, and sodium amidoboranes were performed in order to investigate cohesion and bonding nature. The influence of the specific alkali metal substitution will be assessed using calculated IR and Raman spectra and analysis of vibrational bands in comparison to pure AB. PB - Belgrade : Faculty of Physical Chemistry, University of Belgrade C3 - 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications T1 - Interaction of light alkali metals with ammonia borane: a theoretical study SP - 17 UR - https://hdl.handle.net/21.15107/rcub_vinar_11297 ER -
@conference{ author = "Paskaš Mamula, Bojana and Milanović, Igor and Kuzmanović, Bojana and Biliškov, Nikola and Novaković, Nikola", year = "2021", abstract = "Ammonia borane – AB (formula: NH3-BH3) has been known for its extraordinary gravimetric hydrogen capacity (nearly 20 wt.%) and is therefore considered as promising hydrogen storage material. However, there are several drawbacks to overcome, namely dehydrogenation kinetics is rather poor, and three-step desorption releases contaminated hydrogen with each subsequent step requiring significantly higher temperature. In addition, there are detrimental by-products (e.g., borasine, diborane) that also limit its practical application. Eliminating at least borasine release is possible through the reaction of alkali metal (M=Li, Na) with AB and producing monometallic amidoborane salts MAB. In this paper, electronic structure calculations and the analysis of charge density topology of pure AB, lithium, and sodium amidoboranes were performed in order to investigate cohesion and bonding nature. The influence of the specific alkali metal substitution will be assessed using calculated IR and Raman spectra and analysis of vibrational bands in comparison to pure AB.", publisher = "Belgrade : Faculty of Physical Chemistry, University of Belgrade", journal = "4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications", title = "Interaction of light alkali metals with ammonia borane: a theoretical study", pages = "17", url = "https://hdl.handle.net/21.15107/rcub_vinar_11297" }
Paskaš Mamula, B., Milanović, I., Kuzmanović, B., Biliškov, N.,& Novaković, N.. (2021). Interaction of light alkali metals with ammonia borane: a theoretical study. in 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications Belgrade : Faculty of Physical Chemistry, University of Belgrade., 17. https://hdl.handle.net/21.15107/rcub_vinar_11297
Paskaš Mamula B, Milanović I, Kuzmanović B, Biliškov N, Novaković N. Interaction of light alkali metals with ammonia borane: a theoretical study. in 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications. 2021;:17. https://hdl.handle.net/21.15107/rcub_vinar_11297 .
Paskaš Mamula, Bojana, Milanović, Igor, Kuzmanović, Bojana, Biliškov, Nikola, Novaković, Nikola, "Interaction of light alkali metals with ammonia borane: a theoretical study" in 4IMMSERA - 4th International Meeting on Materials Science for Energy Related Applications (2021):17, https://hdl.handle.net/21.15107/rcub_vinar_11297 .