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    Theoretical Insights into the Limitation of Photocatalytic Overall Water Splitting Performance of VIA Group Elements Doped Polymeric Carbon Nitride: A DFT Calculation Predicting Solar-to-Hydrogen Efficiency

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    Type
    Article
    Authors
    Wang, Yiqing
    Zhao, Daming
    Deng, Hao
    Li, Mingtao
    Chen, Jie
    Shen, Shaohua
    KAUST Department
    KAUST Catalysis Center Division of Physical Science and Engineering King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia
    Date
    2021-03-10
    Online Publication Date
    2021-03-10
    Print Publication Date
    2021-06
    Embargo End Date
    2022-02-26
    Submitted Date
    2020-10-07
    Permanent link to this record
    http://hdl.handle.net/10754/667690
    
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    Abstract
    Polymeric carbon nitride (p-C3N4) is thermodynamically feasible for photocatalytic overall water splitting. Element doping has been proved effective in enhancing the photocatalytic performance of p-C3N4. The effect of doping is usually interpreted from the angle of electronic structures by first-principles density functional theory (DFT) calculations. However, the information on electronic structures is insufficient for understanding and predicting the ultimate criterion of solar-to-hydrogen (STH) efficiency. Herein, we provided a DFT calculation method to investigate and predict the STH of VIA group elements doped p-C3N4 by calculating the efficiencies of both light absorption and carrier utilization. Particularly, significant efforts were made to calculating the energy barriers for surface hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) to determine the carrier utilization efficiency. Moreover, the chemisorption energies of the reactant intermediates were calculated to quantify the intermediates affinity for HER and OER on the surface. Among the VIA elements, oxygen was discovered as the most effective dopant in promoting the STH because that oxygen-doped p-C3N4 has the lowest energy barriers for OER and the largest chemisorption energy for intermediates absorption. The calculation results highlight the importance of the surface reaction properties for efficient photocatalytic overall water splitting.
    Citation
    Wang, Y., Zhao, D., Deng, H., Li, M., Chen, J., & Shen, S. (2021). Theoretical Insights into the Limitation of Photocatalytic Overall Water Splitting Performance of VIA Group Elements Doped Polymeric Carbon Nitride: A DFT Calculation Predicting Solar-to-Hydrogen Efficiency. Solar RRL. doi:10.1002/solr.202000630
    Publisher
    Wiley
    Journal
    Solar RRL
    DOI
    10.1002/solr.202000630
    Additional Links
    https://onlinelibrary.wiley.com/doi/10.1002/solr.202000630
    ae974a485f413a2113503eed53cd6c53
    10.1002/solr.202000630
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