【作者】 左会文； 陈文凯；

【Author】 Huiwen Zuo;WK Chen;Department of Chemistry,University of Fuzhou;

【机构】 福州大学化学系；

【摘要】 基于第一性原理采用密度泛函理论方法,研究了S,B原子掺杂g-C₃N₄的几何结构和电子性质及水分子在其表面上的吸附行为。通过对比不同掺杂模型的掺杂能,我们发现S原子更容易取代g-C₃N₄表面的边缘N原子,而B原子则更容易取代桥C原子位。电子结构计算表明,杂质原子的掺杂降低了体系带隙值,增强了电子-空穴的迁移率,拓宽了可见光区的吸收范围,提高了光催化活性效率。对比分析H₂O吸附在纯净的和非金属掺杂体系表面发现,杂质原子的存在促进了H₂O与底物间的电子转移,增强了g-C₃N₄对水分子吸附能力。我们的研究证实了S或B原子的掺杂能够有效调节g-C₃N₄电子结构和光学性质,有利于开发其可见光光催化性能。更多还原

【Abstract】 We investigated the structural and the electionic properities of the nonmetal（S, B） doped g-C₃N₄, and then analyzed the adsorption of water on such surface. The band structure calculation reveals that nonmetal doping plays some roles in narrowing the band gap, improving the separation of photoinduced carriers and the optical adsorption spectrum red shift into the visible light region. Contrastive analysis of water molecule adsorption on bare and nonmetal doped g-C₃N₄ surface indicates existence of S or B atom promotes more electrons between water and systems, which further improves the adsorptive capacity of g-C₃N₄ surfaces. It is confirmed that the modification introduced by the S or B dopant above could alter the structural and photocatalytic activity of g-C₃N₄, indispensable to exploit the visible light photocatalytic activity.更多还原