Effective hydrogenation of g-C3N4 for enhanced photocatalytic performance revealed by molecular structure dynamics

doi:10.1016/j.apcatb.2019.03.001

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	Effective hydrogenation of g-C3N4 for enhanced photocatalytic performance revealed by molecular structure dynamics
	Y.Gong; H.K.Li; C.Jiao; Q.C.Xu; X.Y.Xu; X.M.Zhang
	2019
发表期刊	Applied Catalysis B-Environmental
ISSN	0926-3373
卷号	250 页码:63-70
摘要	In this work, we report a simple, facile and effective method to simultaneously hydrogenate and exfoliate graphitic-C3N4 (g-C3N4) through high concentration sulfuric acid treatment. The hydrogenation mechanism of gC(3)N(4) is explained experimentally and it is further revealed in detail by molecular structure dynamics as well as the corresponding electronic structure evolutions. Five different atomic sites in unit cell of g-C3N4 are structurally available to be hydrogenated, and four of them are energetically favored to form hydrogenated structures. Different from the pristine g-C3N4 that is flat in basal plane, the energetically favored hydrogenation structure of g-C3N4 possesses the corrugated fluctuation plane. The hydrogenated g-C3N4 structures also present blueshifted UV vis absorption and photoluminesce (PL) peaks compared to that of pristine g-C3N4, and it is well explained by theoretical calculation results that the bandgap becomes larger due to hydrogenation. Finally, it is found that the photocatalytic performance of g-C3N4 is dramatically enhanced once the crystal structure is hydrogenated. The enhanced photocatalytic performance is mainly attributed to the hydrogenation caused spatial charge separation due to the redistribution of charge density in both valence band maximum and conduction band minimum. The revealing of spatial charge separation provides insight into the deep understanding of hydrogenation mechanism of g-C3N4, which is critically significant for designing light-efficient photocatalysis.
关键词	Hydrogenation,Molecular structure dynamics,Photocatalysis,Charge separation,graphitic carbon nitride,nanosheets,heterojunction
DOI	10.1016/j.apcatb.2019.03.001
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收录类别	SCI ; EI
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/63360
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	Y.Gong,H.K.Li,C.Jiao,et al. Effective hydrogenation of g-C3N4 for enhanced photocatalytic performance revealed by molecular structure dynamics[J]. Applied Catalysis B-Environmental,2019,250:63-70.
APA	Y.Gong,H.K.Li,C.Jiao,Q.C.Xu,X.Y.Xu,&X.M.Zhang.(2019).Effective hydrogenation of g-C3N4 for enhanced photocatalytic performance revealed by molecular structure dynamics.Applied Catalysis B-Environmental,250,63-70.
MLA	Y.Gong,et al."Effective hydrogenation of g-C3N4 for enhanced photocatalytic performance revealed by molecular structure dynamics".Applied Catalysis B-Environmental 250(2019):63-70.

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