PD VA NI BILAN MODIFIKATSIYALANGAN UGLERODLI NANOTRUBKALARDA VODOROD ADSORBSIYASI: MD TAHLIL
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Ushbu tadqiqotda (8,0) indeksli bir qavatli uglerod nanotrubkalarning (BQUNT) ichki qismiga turli miqdorda (n = 0, 1, 4, 10, 18)
nikel (Ni) va palladiy (Pd) atomlari joylashtirilgan holatda vodorodning fizik adsorbsiyasi molekulyar dinamika usulida tahlil
qilindi. ReaxFF kuch maydonidan foydalangan holda olib borilgan hisoblashlar natijasida aniqlanishicha, o‘rtacha metal
atomlarining kiritilishi (4 va 10 atom) holatlarida vodorodni saqlash samaradorligi sezilarli darajada ortadi. Ni kiritilgan tizimlar
Pd ga nisbatan yuqoriroq gravimetrik zichlik (maksimal 3,18 wt.%) va kuchliroq elektron o‘zaro ta’sirlarni namoyon etdi.
Shuningdek, metal atomlarining yanada ko’proq kiritilishi (18 atom) adsorbsiyani kamaytiruvchi sterik to‘siqlar hosil qilishi
mumkinligi ko‘rsatildi. Natijalar BQUNT asosidagi metall-kiritilgan nanomateriallarning vodorod energetikasida istiqbolli ekanini tasdiqlaydi.
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