TY - JOUR
T1 - High-efficiency photocatalyst based on a MoSiGeN4/SiC heterojunction
AU - Huang, Xin
AU - Xu, Liang
AU - Xiao, Bin
AU - Dong, Kejun
AU - Yang, Kai
AU - Li, Liangxing
AU - Wang, Ling-Ling
PY - 2022
Y1 - 2022
N2 - The construction of an environmentally friendly and efficient photocatalyst for water splitting and hydrogen evolution can effectively alleviate the pressure of current energy consumption and environmental pollution. Herein, by using first-principles calculations, the MoSiGeN4/SiC heterojunction was studied as a potential photocatalyst. According to different stacking methods, 12 kinds of configurations of such heterojunction with high symmetry were constructed, among which four kinds show excellent stability and hence were further studied.ÃÂ The results show that such heterojunction is Z-scheme heterojunction, which not only has good light absorption efficiency, but also shows excellent performance of photocatalytic water splitting for hydrogen evolution. In addition, one of the stable configurations shows better photocatalytic hydrogen evolution performance than precious metal catalyst Pt, and the Gibbs free energy is only −0.039ÃÂ eV. It is expected to prepare a hydrogen evolution catalyst with excellent performance. Further, the possible mechanism responsible for the excellent properties of MoSiGeN4/SiC heterojunction in photocatalysis has been revealed. Our research further enriches the theoretical research genealogy of MA2X4 family materials and guides the direction for further rational design of photocatalysts.
AB - The construction of an environmentally friendly and efficient photocatalyst for water splitting and hydrogen evolution can effectively alleviate the pressure of current energy consumption and environmental pollution. Herein, by using first-principles calculations, the MoSiGeN4/SiC heterojunction was studied as a potential photocatalyst. According to different stacking methods, 12 kinds of configurations of such heterojunction with high symmetry were constructed, among which four kinds show excellent stability and hence were further studied.ÃÂ The results show that such heterojunction is Z-scheme heterojunction, which not only has good light absorption efficiency, but also shows excellent performance of photocatalytic water splitting for hydrogen evolution. In addition, one of the stable configurations shows better photocatalytic hydrogen evolution performance than precious metal catalyst Pt, and the Gibbs free energy is only −0.039ÃÂ eV. It is expected to prepare a hydrogen evolution catalyst with excellent performance. Further, the possible mechanism responsible for the excellent properties of MoSiGeN4/SiC heterojunction in photocatalysis has been revealed. Our research further enriches the theoretical research genealogy of MA2X4 family materials and guides the direction for further rational design of photocatalysts.
UR - https://hdl.handle.net/1959.7/uws:69877
U2 - 10.1007/s10853-022-07601-1
DO - 10.1007/s10853-022-07601-1
M3 - Article
SN - 0022-2461
VL - 57
SP - 16404
EP - 16417
JO - Journal of Materials Science
JF - Journal of Materials Science
IS - 34
ER -