Transition metal incorporation into mackinawite (tetragonal FeS)
Transition metal incorporation into mackinawite (tetragonal FeS)
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DOI：
10.2138/am-2015-5211ccbyncnd
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发表时间：
2015-07-01
影响因子：
3.1
通讯作者：
Sposito, Garrison
中科院分区：
文献类型：
--
作者：
Kwon, Kideok D.;Refson, Keith;Sposito, Garrison
含有过渡金属的天然麦基纳维（四方FeS）是矿床中金属硫化物形成的重要前体，但实验结果还不足以确定富含过渡金属矿物的结构和稳定性的明确趋势。利用带色散校正的密度泛函理论，我们首次系统地研究了含二价过渡金属的FeS的组成和结构之间的关系。通过对FeS， FeSe, FeSe1-xSx, Fe1-xMexSe （Me = Co, Ni, Cu）和FeNixTe的结构的成功计算验证了我们的方法。然后研究了两类过渡金属掺入的FeS结构：Fe1-xMexSe（金属取代的FeS）和FeMexS（金属在四面体或方锥体间隙位置插入的FeS），其中Me = Co, Ni， Cu和x
Naturally occurring mackinawite (tetragonal FeS) with incorporated transition metals is an important precursor to the formation of metal sulfides in ore deposits, but experimental results have not been sufficient to establish clear trends in the structure and stability of the transition-metal-enriched mineral. Using density functional theory with dispersion corrections, we report the first systematic examination of the relationship between composition and structure for FeS incorporating bivalent transition metals. Our method was validated by successful calculations of the structures of FeS, FeSe, FeSe1-xSx, Fe1-xMexSe (Me = Co, Ni, Cu), and FeNixTe. Two classes of transition-metal-incorporated FeS structures then were investigated: Fe1-xMexSe (metal-substituted FeS) and FeMexS (FeS intercalated by a metal at either a tetrahedral or square-pyramidal interstitial site), where Me = Co, Ni, and Cu, and x