【摘要】 用CNDO/2方法研究了A1PO₄-5,MAPO-5和CoAPO-5分子筛的酸性和热稳定性,其酸性大小以q_H^+-q₀表征。结果表明,用q_H（+-）q_o来表征酸性比用q_H+来表征更为合理。 用金属原子（Al,Mg,Co）和其周围氧原子总的wibef键序之和来衡量热稳定性,结果与实验事实相符。更多还原

【Abstract】 Acidic properties and thermal stability of AlPO₄-5, MAPO-5 and CoAPO-5 molecular sieve have been studied by using CNDO/2 method. Their acidic properties are characterized by q_H+-q₀, which is even more reasonable than q_H+.Using total Wiberg’s bond orders of M（M =Al,Mg,Co） and oxygen atoms around the M atom characterizes thermal stability. The results in agreement with experimental.更多还原