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Gadolinium modified g-C_(3)N_(4)for S-Scheme heterojunction with monoclinic-WO_(3):Insights from DFT studies and related charge carrier dynamics
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作者 Kavya Kalidasan Srinivas Mallapur +6 位作者 Bhavana B Kulkarni Sanjeev P Maradur Deepak Kumar r deeksha Sakthivel Kandaiah Prashanth Vishwa S.Girish Kumar 《Journal of Materials Science & Technology》 2025年第1期166-176,共11页
Modifying the surface structures of g-C_(3)N_(4) through interfacial coupling with other semiconductors has been spotlighted as an efficient approach for improving photocatalytic efficiency.With the surge of S-scheme ... Modifying the surface structures of g-C_(3)N_(4) through interfacial coupling with other semiconductors has been spotlighted as an efficient approach for improving photocatalytic efficiency.With the surge of S-scheme heterojunctions,the research is intensified towards designing this kind of composite for energy-environmental-related applications.In this context,a new approach involving surface modifications of g-C_(3)N_(4) through Gd species and integrating with monoclinic-WO_(3) via a wet chemical approach to form S-scheme heterojunctions is investigated.The characterization results attested that the adopted protocol promotes the better dispersion of Gd species over the g-C_(3)N_(4) surface and rigidly integrates with WO_(3).The optical response of the composite spanned a significant portion of the visible region in the solar spec-trum.The computational studies and the findings of the Mott-Schottky plot collectively suggested that the position of band edges qualifies for the formation of S-scheme heterojunction.The results derived from photocurrent response measurements and photoluminescence technique attribute to the effective charge carrier separation in the heterostructure.The rate constant of Gd-g-C_(3)N_(4)/WO_(3) was 1.48×10^(-2) min^(-1) which was approximately 4.35 and 2.27 times greater than that of WO_(3)(0.34×10^(-2) min^(-1))and g-C_(3)N_(4)/WO_(3)(0.65×10^(-2) min^(-1))respectively.Furthermore,RhB degradation in the presence of scav-engers validated the participation of superoxide and hydroxyl radicals in the degradation mechanisms.This was possible only when the conduction band electrons of WO_(3) recombined with the valence band holes of Gd-modified g-C_(3)N_(4).The present work helps to understand the S-scheme heterojunction forma-tion between surface-modified g-C_(3)N_(4) and metal oxides and retain the involvement of energetic charge carriers in the desired redox reactions. 展开更多
关键词 g-C_(3)N_(4)/WO_(3) S-Scheme heterojunction DFT calculations Interface engineering Photocatalysis Free radicals
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