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Xiuling Li, Baodi Zhang. Expanded Porphyrin Nanosheet for Metal-free Photocatalytic Water Splitting Using Visible Light[J]. Chinese Journal of Chemical Physics .
Citation: Xiuling Li, Baodi Zhang. Expanded Porphyrin Nanosheet for Metal-free Photocatalytic Water Splitting Using Visible Light[J]. Chinese Journal of Chemical Physics .

Expanded Porphyrin Nanosheet for Metal-free Photocatalytic Water Splitting Using Visible Light

  • Received Date: 2020-10-25
  • Accepted Date: 2020-11-26
  • Rev Recd Date: 2020-11-07
  • Available Online: 2020-12-04
  • Photocatalytic water splitting to generate hydrogen gas is an ideal solution for environmental pollution and unsustainable energy issues. In the past few decades, many efforts have been made to increase the efficiency of hydrogen production. One of the most important ways is to achieve light absorption in the visible range to improve the conversion efficiency of solar energy into chemical energy, but it still presents great challenges. We here predicted a novel organic film, which can be obtained by polymerizing HTAP molecules, as an ideal material for photocatalytic water splitting. Basing on first-principles calculations and Born-Oppenheimer quantum molecular dynamic simulations, the metal-free two-dimensional nanomaterial has proven to be structurally stable and with a direct band gap of 2.12 eV, which satisfies the requirement of light absorption in the visible range. More importantly, the conduction bands and valence bands completely engulf the redox potentials of water, making the such film a promising photocatalyst for water splitting. This construction method through the topological periodicity of organic molecules provides a design scheme for the photocatalyst for water splitting.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Expanded Porphyrin Nanosheet for Metal-free Photocatalytic Water Splitting Using Visible Light

Abstract: Photocatalytic water splitting to generate hydrogen gas is an ideal solution for environmental pollution and unsustainable energy issues. In the past few decades, many efforts have been made to increase the efficiency of hydrogen production. One of the most important ways is to achieve light absorption in the visible range to improve the conversion efficiency of solar energy into chemical energy, but it still presents great challenges. We here predicted a novel organic film, which can be obtained by polymerizing HTAP molecules, as an ideal material for photocatalytic water splitting. Basing on first-principles calculations and Born-Oppenheimer quantum molecular dynamic simulations, the metal-free two-dimensional nanomaterial has proven to be structurally stable and with a direct band gap of 2.12 eV, which satisfies the requirement of light absorption in the visible range. More importantly, the conduction bands and valence bands completely engulf the redox potentials of water, making the such film a promising photocatalyst for water splitting. This construction method through the topological periodicity of organic molecules provides a design scheme for the photocatalyst for water splitting.

Xiuling Li, Baodi Zhang. Expanded Porphyrin Nanosheet for Metal-free Photocatalytic Water Splitting Using Visible Light[J]. Chinese Journal of Chemical Physics .
Citation: Xiuling Li, Baodi Zhang. Expanded Porphyrin Nanosheet for Metal-free Photocatalytic Water Splitting Using Visible Light[J]. Chinese Journal of Chemical Physics .

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