Quantum-chemical simulation of molecular hydrogen abstraction from the ZnMg(BH4)4 ⋅ 4NH3 bicationic complex

Мұқаба

Дәйексөз келтіру

Толық мәтін

Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

Within the framework of the cluster approach using the 6-31G* basis set and the hybrid density functional (B3LYP), was modeled successive abstraction of H2 from the [ZnMg(BH4)4 4NH3] and [Zn2Mg2(BH4)8⋅8NH3] complexes. It was found that to start the dehydrogenation process, it is necessary to overcome the energy barrier of ~1.25 eV, then the process proceeds with the release of energy until about 70% of the available H2 is extracted, for a higher degree of conversion additional energy costs will be required. The cleavage of H2 molecules occurs through a number of intermediate structures of varying complexity with the significant participation of metal cations and the formation of fragments of chains based on B-N bonds containing fragments of N-H and B-H, which can be detected by IR spectroscopy, when dehydrogenation is stopped.

Авторлар туралы

A. Zyubin

Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry

Email: aszyubin@bk.ru
Chernogolovka, Moscow region, 142432 Russia

T. Zyubina

Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry

Email: aszyubin@bk.ru
Chernogolovka, Moscow region, 142432 Russia

O. Kravchenko

Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry; Center of Hydrogen Energy (Sistema PJSFC)

Email: aszyubin@bk.ru
Chernogolovka, Moscow region, 142432 Russia; Chernogolovka, Moscow region, 142432 Russia

M. Solovev

Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry

Email: aszyubin@bk.ru
Chernogolovka, Moscow region, 142432 Russia

V. Vasiliev

Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry; Center of Hydrogen Energy (Sistema PJSFC)

Email: aszyubin@bk.ru
Chernogolovka, Moscow region, 142432 Russia; Chernogolovka, Moscow region, 142432 Russia

A. Zaitsev

Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry

Email: aszyubin@bk.ru
Chernogolovka, Moscow region, 142432 Russia

A. Shikhovtsev

Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry; Center of Hydrogen Energy (Sistema PJSFC)

Email: aszyubin@bk.ru
Chernogolovka, Moscow region, 142432 Russia; Chernogolovka, Moscow region, 142432 Russia

Y. Dobrovol'sky

Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry; Center of Hydrogen Energy (Sistema PJSFC)

Хат алмасуға жауапты Автор.
Email: aszyubin@bk.ru
Chernogolovka, Moscow region, 142432 Russia; Chernogolovka, Moscow region, 142432 Russia

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