VODOROD ADSORBSIYASIDA GRAFENDAGI NUQSONLARNING ROLI
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Annotatsiya
Hozirgi vaqtda uglerod asosidagi nanomateriallar yordamida vodorodni saqlash bo‘yicha tadqiqotlar qiziqish
uyg‘otmoqda. Shunga qaramay, grafen sirtlarining saqlash tabiatini tushunish hali ham qiyin.
Ushbu tadqiqotda biz reaktiv molekulyar dinamika simulyatsiyalaridan foydalangan holda nuqsonli grafenlarda
H2 molekulalarining fizik adsorbsiya mexanizmlarini o‘rganib chiqdik. Biz grafendagi nuqsonlar hajmini va
kontsentratsiyasini oshirish tizimdagi atomlarning qisman zaryadlarini o‘zgartirish orqali H2 molekulalarining sirtdagi
fizisorbsiyasini oshirishini aniqladik. Xususan, bizning hisob-kitob natijalarimiz shuni ko‘rsatdiki, nuqsonlarning eng katta
foizi (10,27%) bo‘lsa, H2 molekulalarining gravimetrik zichligi atrof-muhit sharoitida taxminan 2,12 wt.% ni tashkil qiladi,
bu tajribalar va eksperimental olingan gravimetrik zichliklar oralig‘ida. Natijalar shuningdek, H2 molekulalarining
fizisorbsiyasi grafen yuzasidagi nuqsonlarning hajmi va konsentratsiyasi bilan bog‘liqligini ko‘rsatdi.
Ushbu tadqiqot atom darajasidagi turli nuqson grafenda vodorodni saqlash mexanizmlarini yaxshiroq
tushunishga yordam beradi.
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