Browsing by Subject "DFT calculation"

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Electronic modulation of cobalt phosphide nanosheet arrays via copper doping for highly efficient neutral-pH overall water splitting

Yan L., Zhang B., Zhu J., Li Y., Tsiakaras P., Kang Shen P. (2020)

We report here, an effective strategy to optimize the electronic structure of CoP using copper doping, for greatly enhancing the intrinsic activity and conductivity of CoP in neutral-pH water splitting. As a result, the ...
Understanding the selectivity trend of water and sulfate (SO42−) oxidation on metal oxides: On-site synthesis of persulfate, H2O2 for wastewater treatment

Chen Z., Geng S., Xiao J., Zhao F., Wang K., Wang Y., Tsiakaras P., Song S. (2022)

Herein, H2O2 production activity via two-electron water oxidation reaction is identified on metal oxides (WO3, TiO2, and BiVO4) in acidic SO42− involving electrolyte, in which persulfate (PS) acts as an intermediate. A ...