The variation of heat of formation and O-H bond lengths with the adsorption distance have been calculated . The results show that there are two active adsorption site on the model zeolite.

 
  • 通過(guò)模擬計算確定了兩個(gè)低能吸附位點(diǎn)及相應的吸附熱;結果與實(shí)驗值非常接近.
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