Hybrid density functional study on the mechanism for the enhanced photocatalytic properties of the ultrathin hybrid layered nanocomposite g-C3N4/BiOCl

The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

“…These results are consistent with previous theoretical results. 54 The band structures, DOSs, and PDOS of bulk ZnWO 4 are also calculated for a better comparison. Fig.…”

Review on DFT calculation of s‐triazine‐based carbon nitride

“…In summary, the above two examples provided two possible methods to elucidate the transfer of photogenerated electrons and photocatalytic mechanism, and it was difficult to affirm or negate anyone of these two methods. Nevertheless, the latter method has been extensively employed in other computational research on g-C 3 N 4 -based composites, [91][92][93][94][95][96][97] which will be further discussed below. Of note, the photocatalytic mechanism deduced by the latter method can either be traditional type Ⅱ or direct Z-scheme heterostructure.…”

“…Herein, one may audaciously wonder what the situation is if the CB of another material is higher than that of g-C 3 N 4 . As for the answer to this question, the investigation of g-C 3 N 4 /BiOCl(001) composite in the work of Yao et al 92 is a good example. The equilibrium distance between g-C 3 N 4 and BiOCl(001) in the composite model was 2.60 Å, and the interfacial adhesion energy was -0.75 meV/Å 2 .…”

“…At the same time, the CB and VB locations of BiVO 4 (010) and g-C 3 N 4 also shifted upward and Reproduced with permission. 92 Copyright 2018, Elsevier downward, respectively. Consequently, the achieved CB of BiVO 4 (010) was higher than that of g-C 3 N 4 .…”

Advanced Two-Dimensional Heterojunction Photocatalysts of Stoichiometric and Non-Stoichiometric Bismuth Oxyhalides with Graphitic Carbon Nitride for Sustainable Energy and Environmental Applications

“…Thus, integrating BiOX/Bi x O y X z with g-C 3 N 4 would be an ideal strategy to overcome many of the demerits associated with individual components. The 2D layered structures of both BiOX/Bi x O y X z and g-C 3 N 4 conveniently promote the construction of a heterojunction and, furthermore, the favourable band energy between them can facilitate enhanced photocatalytic performance [23][24][25][26][27][28][29]. Several review articles on single component 2D semiconductor photocatalysts concentrating primarily on BiOX, Bi x O y X z and g-C 3 N 4 have been published [15,.…”