P‐doped g‐C3N4 as an efficient photocatalyst for CO2 conversion into value‐added materials: a joint experimental and theoretical study,International Journal of Quantum Chemistry

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P‐doped g‐C3N4 as an efficient photocatalyst for CO2 conversion into value‐added materials: a joint experimental and theoretical study
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-07-30 , DOI: 10.1002/qua.26388
Elnaz Ranjbakhsh ₁ , Mohammad Izadyar ₁ , Ali Nakhaeipour ₁ , Aziz Habibi‐Yangjeh ₂

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The photocatalytic yield of g‐C₃N₄ for CO₂ reduction was modified by phosphorus doping. Possible reaction pathways for CO₂ reduction on the P‐doped g‐C₃N₄ (PCN) surface were investigated by density function theory calculations for the first time. The experimental results showed that P doping increases the carriers' lifetime, which improves the production of CH₄ through the increase in the driving force of the electrons. The partial density of states of the PCN showed that the valence band maximum and conduction band minimum are composed of p_x, p_y, and, s orbitals of the N atoms and p_z states of carbon, nitrogen, and phosphorus, respectively. Mechanism studies confirm that formic acid, formaldehyde, methanol, and methane are the most probable products. Methane, having positive adsorption energy, can be easily desorbed from the PCN surface, and the Gibbs activation energy of the final step is 1.98 eV. The formation of H₂COOH is the rate‐determining step.

中文翻译：

掺P的g-C3N4作为将CO2转化为增值材料的有效光催化剂：联合实验和理论研究

磷掺杂改变了g‐C ₃ N ₄对CO ₂还原的光催化产率。首次通过密度函数理论计算研究了掺杂P的g-C ₃ N ₄（PCN）表面上CO ₂还原的可能反应途径。实验结果表明，P掺杂延长了载流子的寿命，通过增加电子的驱动力提高了CH ₄的产生。PCN的部分状态密度表明，价带最大值和导带最小值由N个原子的p _x，p _y和s轨道和p _z组成碳，氮和磷的状态。机理研究证实，甲酸，甲醛，甲醇和甲烷是最可能的产物。具有正吸附能的甲烷很容易从PCN表面解吸，最后一步的吉布斯活化能为1.98 eV。H ₂ COOH的形成是决定速率的步骤。

更新日期：2020-07-30

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