Молимо вас користите овај идентификатор за цитирање или овај линк до ове ставке:
https://open.uns.ac.rs/handle/123456789/32387
Назив: | Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties | Аутори: | Armaković Stevan Armaković Sanja Pelemiš Svetlana Mirjanić Dragoljub |
Датум издавања: | 2016 | Часопис: | Physical Chemistry Chemical Physics | Сажетак: | We investigate the influence of sumanene modifications on its adsorption properties towards thehydrogen molecule. The benzylic positions of sumanene were substituted with boron and nitrogenatoms, which changed its hydrogen storage properties. H2 binding energies were calculated usingthe LMP2, DFT and DFT-D3 approaches with several exchange–correlation functionals and the resultsindicate a physisorption mechanism. Physisorption was confirmed by fragment analysis and specialattention was paid to non-covalent interactions. All non-covalent interactions, based on reduced densitygradient surfaces, were identified and calculated for better understanding of the adsorption mechanism.Moreover, the significance of charge separation by inducing boron and nitrogen atoms is emphasizedand special attention is paid to the z-component of the dipole moment of sumanene derivatives. | URI: | https://open.uns.ac.rs/handle/123456789/32387 | ISSN: | 1463-9076 | DOI: | 10.1039/C5CP04497A |
Налази се у колекцијама: | PMF Publikacije/Publications |
Приказати целокупан запис ставки
Преглед/и станица
72
Протекла недеља
25
25
Протекли месец
0
0
проверено 10.05.2024.
Google ScholarTM
Проверите
Алт метрика
Ставке на DSpace-у су заштићене ауторским правима, са свим правима задржаним, осим ако није другачије назначено.