Computational studies in the AlPO_4-34 system

Djordje Stojakovic; Nevenka Rajic

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Computational studies in the AlPO_4-34 system

机译：AlPO_4-34系统中的计算研究

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The lattice energies of the as-synthesized fluoride-containing chabazite-like aluminophosphate (AlPO_4-34F)and of the corresponding metal-substituted materials[MeAPO-34f, Me = Mn(Ⅱ), Co(Ⅱ), Ni(Ⅱ)]have been calculated in order to investigated the Al-site preference the transition metal substitution in the AlPO_4-34F. The calculations show that the transition metal ions in MeAPO-34F should preferentially occupy octahedral Al~3+ sites, and kinetic reasons are suggested as an explanation for the actual preference of tetrahedral sites.

机译：合成后的含氟菱沸石状铝磷酸盐（AlPO_4-34F）和相应的金属取代材料[MeAPO-34f，Me = Mn（Ⅱ），Co（Ⅱ），Ni（Ⅱ）]的晶格能为了研究Al-位偏爱AlPO_4-34F中的过渡金属取代，已经计算了Al 2 O 3。计算表明，MeAPO-34F中的过渡金属离子应优先占据八面体的Al〜3 +位点，动力学原因被认为是对四面体位点实际偏爱的解释。

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来源
《Journal of porous materials》 |2001年第3期|p.239-242|共4页
作者
Djordje Stojakovic; Nevenka Rajic;
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作者单位

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类基本无机化学工业;
关键词
chabazite zeolite; aluminophosphates; GULP program; catalyst;

机译：菱沸石铝磷酸盐;GULP程序;催化剂;

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Computational studies in the AlPO_4-34 system

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