摘要
使用SCC-DV-Xα法研究了两种杂多阴离子──(IMo_6O_(24))^(5-)(Anderson型)和(NiMo_9O_(32))^(6-)(Waugh型)的电子结构,并探讨了它们的催化性能。结果表明,两类杂多阴离子均具有催化活性,但不如Keggin结构强,(IMo_6O_(24))^(5-)的催化活性中心是端氧O_t和中心八面体氧O_c。(NiMo_9O_(24))^(6-)的催化活性中心是一配位端氧O_t、四配位中心氧和中心杂原子Ni,两类杂多阴离子中,二配位桥氧均不作为催化活性中心.
The electronic structures of two heteropoly anions,(IMo6O(24))(5-)(Anderson-type)and(NiMo9O(32))(6-)(Waugh-type),were calculated by SCC-DV-Xαmethod,and the catalytic properties were investigated.The results indicated that both kinds of heteropoly anions can be used as catalysts.The active centers are Ot(terminal oxygen),Oc(links I and Mo)for(IMo6O(24))(5-),and Ot,Ni,Oc(links Ni and three Mo atoms) for(NiMo9O(32))(6-). But bridge oxygen(Ob)is not active, which is different from that of the Keggin-type.
出处
《高等学校化学学报》
CSCD
北大核心
1994年第9期1369-1372,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
安德森
沃格
杂多阴离子
电子结构
Heteropoly anions of Anderson and Waugh type
SCC-DV-Xα method
Electronic structures
Catalytic properties