New template for metal decoration and hydrogen adsorption on graphene-like C3N4 |
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Authors: | Yi Zhang Hong Sun Changfeng Chen |
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Institution: | a Department of Physics and HiPSEC, University of Nevada, Las Vegas, NE 89154, USA b Department of Physics, Shanghai Jiao Tong University, Shanghai 200030, China |
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Abstract: | From density functional theory calculations we identify a graphene-like C3N4 (g-C3N4) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C3N4 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-C3N4 exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C3N4 may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters. |
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Keywords: | 68 43 -h 71 15 Nc 73 22 -f |
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