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Pregled bibliografske jedinice broj: 955794

Interaction of amidoborane molecular chains with alkali metals – a theoretical study


Paskaš Mamula, Bojana; Milanović, Igor; Kuzmanović, Bojana; Biliškov, Nikola; Novaković, Nikola
Interaction of amidoborane molecular chains with alkali metals – a theoretical study // Programme and the Book of Abstracts of the 3rd International Symposium on Materials for Energy Storage and Conversion / Novaković, Nikola ; Kurko, Sandra ; Milošević Govedarović, Sanja ; Grbović Novaković, Jasmina (ur.).
Beograd: Vinča Institute of Nuclear Sciences, Univesity of Belgrade, 2018. str. 100-100 (poster, međunarodna recenzija, sažetak, znanstveni)


CROSBI ID: 955794 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Interaction of amidoborane molecular chains with alkali metals – a theoretical study

Autori
Paskaš Mamula, Bojana ; Milanović, Igor ; Kuzmanović, Bojana ; Biliškov, Nikola ; Novaković, Nikola

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Programme and the Book of Abstracts of the 3rd International Symposium on Materials for Energy Storage and Conversion / Novaković, Nikola ; Kurko, Sandra ; Milošević Govedarović, Sanja ; Grbović Novaković, Jasmina - Beograd : Vinča Institute of Nuclear Sciences, Univesity of Belgrade, 2018, 100-100

ISBN
978-86-7306-140-5

Skup
3rd International Symposium on Materials for Energy Storage and Conversion (mESC-IS 2018)

Mjesto i datum
Beograd, Srbija, 10.09.2018. - 12.09.2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Amidoborane ; ammonia borane ; hydrogen storage ; DFT

Sažetak
Ammonia borane (NH3 -BH3 - AB) stands out as a perpepective candidate material for hydrogen storage, with its high gravimetric density and low desorption temperature. Severe problems persist however, namely multiple-step ireversible desorption to stable polymeric species and contamination of desorbed hydrogen with unwanted substances in the process. At least one of many obstacles, like borasine poisoning, can be overcame with the substitution of amido group hydrogens with light alkaline metals, which gives amidoboranes, M(NH2BH3)x (x stands for charge of metal ion) or MAB. During the dehydrogenation process several desorption pathways are observed, one including the synthesis of alkali metal - A2B3 (BH3-NH2-BH2-NH2-BH3 ) compound. Another, non-substitutional, bonding mechanism is proposed [ref: Fijalkowski et al.], with alkaline metal ionically bind within tetrahedral environement of acidic hydrogens surrounding borane. In this paper, we have performed systematic electronic structure calculations and the analysis of charge density topology of AB, AB2, A2B2 and A2B3 chains and their Na – H substitutional counterparts with alkaline metal at symmetry allowed H positions on amide sites. Additionally, electronic structure of A2B3- anion and A2B3 – based molecule with Na bind to borane hydrogens have been performed. The goal is to investigate trends in cohesion, bonding nature and strength of these mostly hypothetical molecules and to explain experimentally evident existence of at least some of them. The results show strong influence of alkali metal on deviation from alkane-like C2v symmetry chains through strong interaction with both original substitution site and surrounding acidic hydrogens. In case of A2B3 Na-acidic H bonding prevails which can explain the observed different kind of bonding in Na-A2B3. On the other hand, the energy promotion due to dihydrogen bonding in molecular crystal is of at least same order of magnitude compared to the value of C2v-C1 relaxation of A2B3 molecule and ion.

Izvorni jezik
Hrvatski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-PKP-2016-06-4480 - Novi materijali za pohranu energije (NEWMATENG) (Halasz, Ivan, HRZZ - 2016-06) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Nikola Biliškov (autor)

Avatar Url Igor Milanović (autor)


Citiraj ovu publikaciju:

Paskaš Mamula, Bojana; Milanović, Igor; Kuzmanović, Bojana; Biliškov, Nikola; Novaković, Nikola
Interaction of amidoborane molecular chains with alkali metals – a theoretical study // Programme and the Book of Abstracts of the 3rd International Symposium on Materials for Energy Storage and Conversion / Novaković, Nikola ; Kurko, Sandra ; Milošević Govedarović, Sanja ; Grbović Novaković, Jasmina (ur.).
Beograd: Vinča Institute of Nuclear Sciences, Univesity of Belgrade, 2018. str. 100-100 (poster, međunarodna recenzija, sažetak, znanstveni)
Paskaš Mamula, B., Milanović, I., Kuzmanović, B., Biliškov, N. & Novaković, N. (2018) Interaction of amidoborane molecular chains with alkali metals – a theoretical study. U: Novaković, N., Kurko, S., Milošević Govedarović, S. & Grbović Novaković, J. (ur.)Programme and the Book of Abstracts of the 3rd International Symposium on Materials for Energy Storage and Conversion.
@article{article, author = {Paska\v{s} Mamula, Bojana and Milanovi\'{c}, Igor and Kuzmanovi\'{c}, Bojana and Bili\v{s}kov, Nikola and Novakovi\'{c}, Nikola}, year = {2018}, pages = {100-100}, keywords = {Amidoborane, ammonia borane, hydrogen storage, DFT}, isbn = {978-86-7306-140-5}, title = {Interaction of amidoborane molecular chains with alkali metals – a theoretical study}, keyword = {Amidoborane, ammonia borane, hydrogen storage, DFT}, publisher = {Vin\v{c}a Institute of Nuclear Sciences, Univesity of Belgrade}, publisherplace = {Beograd, Srbija} }
@article{article, author = {Paska\v{s} Mamula, Bojana and Milanovi\'{c}, Igor and Kuzmanovi\'{c}, Bojana and Bili\v{s}kov, Nikola and Novakovi\'{c}, Nikola}, year = {2018}, pages = {100-100}, keywords = {Amidoborane, ammonia borane, hydrogen storage, DFT}, isbn = {978-86-7306-140-5}, title = {Interaction of amidoborane molecular chains with alkali metals – a theoretical study}, keyword = {Amidoborane, ammonia borane, hydrogen storage, DFT}, publisher = {Vin\v{c}a Institute of Nuclear Sciences, Univesity of Belgrade}, publisherplace = {Beograd, Srbija} }




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