【摘 要】
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In this work,we studied the elec-tronic band structure of the halogen (F,Cl,and Br) functionalized graphdiynes(GDYs) by using hybrid density func-tional theory.The results revealed that the bandgap energies of modified GDYs increase as the number of halog
【机 构】
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State Key Laboratory of Photocatalysis on Energy and Environment,College of Chemistry,Fuzhou Univers
论文部分内容阅读
In this work,we studied the elec-tronic band structure of the halogen (F,Cl,and Br) functionalized graphdiynes(GDYs) by using hybrid density func-tional theory.The results revealed that the bandgap energies of modified GDYs increase as the number of halogen atoms increases.It is also found that the po-sition of the valence band maximum(VBM) is influenced by the electronega-tivity of halogen atoms.The higher the electronegativity,the deeper the VBM of the GDYs modified by the same number of halogen atoms.Importantly,our results revealed that the bandgap of GDY could be effectively tuned by mixing types of halogen atoms.The new generated conduction band and valence band edges are properly aligned with the oxidation and reduction potentials of water.Further thermodynamic analysis confirms that some models with mixing types of halogen atoms ex-hibit higher performance of overall photocatalytic water splitting than non-mixing models.This work provides useful insights for designing efficient photocatalysts that can be used for overall water splitting.
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