Citation: Xu Huang, Kai-Yin Wu, Chao Su, Lei Yang, Bei-Bei Xiao. Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study[J]. Chinese Chemical Letters, ;2025, 36(4): 109720. doi: 10.1016/j.cclet.2024.109720 shu

Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study

Xu Huang ^a ,
Kai-Yin Wu ^a ,
Chao Su ^a ,
Lei Yang ^{b, *,} ,
Bei-Bei Xiao ^{a, *,}

a.
School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
b.
School of Chemistry and Chemical Engineering, Institute for Computation in Molecular and Materials Science, Nanjing University of Science and Technology, Nanjing 210094, China

yanglei21@njust.edu.cn

xbb420@just.edu.cn

Received Date: 24 January 2024
Revised Date: 19 February 2024
Accepted Date: 1 March 2024
Available Online: 6 March 2024

Figures(5)

Metal-organic framework (MOF) has been widely applied in photocatalysis, which is significant for addressing energy crises and environmental issues. Based on density functional theory calculations, the performances of Cu-BTC, a copper-based MOF, and its derivatives CuTM-BTC via the substitution of transition metal (TM) elements at the Cu site for photocatalytic overall water splitting (POWS) have been studied. POWS of Cu-BTC suffers from the sluggish hydrogen evolution reaction due to the large overpotential of 2.02 V and limited solar utilization due to a wide HOMO-LUMO gap of 4.11 eV. Via TM substitution, the HOMO-LUMO gap narrows but still satisfies the redox potentials when taken 3d-TM of Cr, Fe, Co or Ni, 4d-TM of Rh or Pd, or 5d-TM of Re or Pt into consideration, benefiting for the light absorption. Furthermore, Cr and Re could serve as active sites for hydrogen evolution with remarkably lowered overpotentials of 0.79 V and 0.28 V, respectively; similarly, oxygen evolution activities could be enhanced by Fe, Co and Rh because of their reduced overpotentials which are less than 0.5 V. Therefore, our findings pave guidance for designing Cu-BTC derivatives in overall water splitting.
- Metal-organic framework,
- Density functional theory,
- Cu-BTC,
- Photocatalysis,
- Overall water splitting
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