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- W2364160717 abstract "The interactions of C2H4、N2 and CH4 with zeolite cluster models have been investigated by ab initio molecular orbital calculations on different models Z(where Z=2TNa([H3SiOAlH3]-Na+),3TNa([H3SiOAl(H)2OSiH3]-Na+),and 4TNa([H3SiOAl(H)2OSi(H)2OSiH3]-Na+) to be used to represent a fragment of a zeolite.Geometry optimization of Z,X(X=C2H4,N2 and CH4)and Z…X complexes are performed using HF method at 6-31G level.After geometry optimization,single-point calculations are made with MP2/6-31G*.All the interaction energies have been corrected by the basis set superposition error(BSSE) with counterpoise methods.The most characteristic geometrical properties of the complex are the lengthening of the contacting O…Na+ distances,and for a given Z,the distances between bridging O and Na+ always lengthen in the order Z…C2H4Z…N2Z…CH4 with respect to the monomers Z.It is essential to take into account the effects of the cluster models size.The theoretical calculations reveal that for a given X,the interaction energies of complex Z…X increased with the increase of Z size,and for a given Z,the interaction energies of complex Z…X vary as Z…CH4》Z…N2Z…C2H4.The agreement of the calculated and observed results is as good as that seen for the adsorption order of C2H4,N2 and CH4 on the zeolite.The results of molecular interaction energy decomposition analysis show that the electrostatic and charge-transfer interactions play an essential role in stabilizing the Z…C2H4 complex,and the electrostatic and polarization interactions play an essential role in stabilizing the Z…N2 and Z…CH4 complex.The present results further suggest that Na+ takes an important role as the intermediate." @default.
- W2364160717 created "2016-06-24" @default.
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- W2364160717 date "2007-01-01" @default.
- W2364160717 modified "2023-09-25" @default.
- W2364160717 title "Ab initio study on the interactions of C_2H_4,N_2 and CH_4 with the zeolite cluster models" @default.
- W2364160717 hasPublicationYear "2007" @default.
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