Studies on Electronic Structure and Catalytic Properties of Anderson and Waugh Heteropoly Anions

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (9): 1369.

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Studies on Electronic Structure and Catalytic Properties of Anderson and Waugh Heteropoly Anions

YANG Sheng-Yong, XIAO Shen-Xiu, CHEN Tian-Lang

Department of Chemistry, Sichuan University, Chengdu, 610064

Received:1993-10-21 Revised:1994-03-20 Online:1994-09-24 Published:1994-09-24

Abstract

Abstract: The electronic structures of two heteropoly anions, (IMo₆O₂₄)^5-(Anderson-type)and(NiMo₉O₃₂)^6-(Waugh-type), were calculated by SCC-DV-X_αmethod, and the catalytic properties were investigated.The results indicated that both kinds of heteropoly anions can be used as catalysts.The active centers are O_t(terminal oxygen), Oc(links Iand Mo)for(IMo₆O₂₄)^5-, and O_t, Ni, O_c(links Ni and three Mo atoms) for(NiMo₉O₃₂)^6-. But bridge oxygen(O_b)is not active, which is different from that of the Keggin-type.

Key words: Heteropoly anions of Anderson and Waugh type, SCC-DV-X_α method, Electronic structures, Catalytic properties

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YANG Sheng-Yong, XIAO Shen-Xiu, CHEN Tian-Lang. Studies on Electronic Structure and Catalytic Properties of Anderson and Waugh Heteropoly Anions[J]. Chem. J. Chinese Universities, 1994, 15(9): 1369.

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Studies on Electronic Structure and Catalytic Properties of Anderson and Waugh Heteropoly Anions

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