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Tailoring the Electronic Structure and Chemical Activity of Iron via Confining into Two-Dimensional Materials
journal contribution
posted on 2018-09-26, 00:00 authored by Dan Luo, Pengju Ren, Xingchen Liu, Rui Gao, Yuwei Zhou, Wenping Guo, Yong Yang, Yong-Wang Li, Xiao-Dong WenControllably modulating
the atomic electronic structure of active
sites is one of the keys for functional material and catalyst design.
To understand how the electronic structure is tuned by different chemical
environments, we have explicitly explored the geometry structures,
electronic features, and magnetic properties by density functional
theory (DFT) calculations for iron confined in various two-dimensional
(Fe@2D) materials, such as h-BN, graphene, silicene, and silicon–carbon.
Iron doping reduces the work function of the 2D materials, gives rise
to magnetism, and forms covalent bonding with ligand. Interestingly,
it is found that the magnetic moment of the iron atom is zero when
replacing a carbon atom of graphene or silicon carbon. The electronic
structure of iron is systemically illustrated with the spirit of crystal
field theory. The changing of iron electronic structure leads to quite
different chemical activity, such as the adsorption of CO, H, C, and
O, which are among the important species in catalysis. Meanwhile,
iron doping also alters the electronic structure of its environments
and activates the inert 2D materials. Our results provide a systematic
and electronic level understanding of a class of metal-doped 2D materials
and shed light on the design of novel 2D materials for devices and
catalysts.
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crystal field theoryiron dopingcarbon atomlevel understandinggeometry structurescatalyst designiron atomsilicon carbonchemical environmentsCODFTmetal-doped 2 D materialsforms covalentwork functionTwo-Dimensional Materials Controllably modulatingElectronic Structure2 D materialschemical activitynovel 2 D materialsChemical Activity
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