Molecular hydrogen sorption capacity of D-shwarzites


Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1016/j.apsusc.2017.04.161

Ключевые слова: Carbon nanostructures, Dispersion interaction, Fugacity, Grimme correction, Hydrogen storage, PM6 method, Atoms, Hydrogen, Molecular physics, Quantum chemistry, Hydrogen sorption capacity, Nanoporous carbons, Quantum chemical modeling, Temperature and pressures

Аннотация: Schwarzites are one of the most well-known forms of nanoporous carbon. High porosity and large surface area of these materials make them promising candidates for molecular hydrogen storage. Quantum-chemical modeling showed that hydrogen weight fraction inside D-schwarzite structure depends on the number of atoms per unit cell that Показать полностьюdetermines its size and morphology. D480 schwarzite has demonstrated the largest value of hydrogen sorption capacity amongst the structures considered in this work. It reaches 7.65% at the technologically acceptable values of temperature and pressure (300 K and 10 МPа). Though being lower than that required by DOE (9%), this amount can be increased by using schwarzites with larger unit cell corresponding to the larger surface area. © 2017 Elsevier B.V.

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Журнал: Applied Surface Science

Выпуск журнала: Vol. 416

Номера страниц: 766-771


  • Krasnov Pavel O. (Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660049, Russia)
  • Shkaberina Guzel S. (Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660049, Russia)
  • Kuzubov Alexander A. (Siberian Fed Univ, Krasnoyarsk 660041, Russia)
  • Kovaleva Evgenia A. (Siberian Fed Univ, Krasnoyarsk 660041, Russia)