New template for metal decoration and hydrogen adsorption on graphene-like C3N4
New template for metal decoration and hydrogen adsorption on graphene-like C3N4
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DOI：
10.1016/j.physleta.2009.05.046
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发表时间：
2009-07
影响因子：
2.6
通讯作者：
Yi Zhang;Hong Sun;Changfeng Chen
中科院分区：
文献类型：
--
作者：
Yi Zhang;Hong Sun;Changfeng Chen
From density functional theory calculations we identify a graphene-like C{sub 3}N{sub 4} (g-C{sub 3}N{sub 4}) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C{sub 3}N{sub 4} accommodate excessive N lone-pair electrons and promote hybridization between the orbitals of N and the metal atoms. The most stable TM decorations (Ti and Sc) on g-C{sub 3}N{sub 4} exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C{sub 3}N{sub 4} may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters.
From density functional theory calculations we identify a graphene-like C{sub 3}N{sub 4} (g-C{sub 3}N{sub 4}) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C{sub 3}N{sub 4} accommodate excessive N lone-pair electrons and promote hybridization between the orbitals of N and the metal atoms. The most stable TM decorations (Ti and Sc) on g-C{sub 3}N{sub 4} exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C{sub 3}N{sub 4} may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters.