非金属掺杂g-C_3N_4吸附H_2O的密度泛函理论研究
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- 英文论文题名：Density functional theory study on the adsorption of H_2O over nonmetal doped g-C_3N_4
- 论文作者：左会文 ; 陈文凯
- 英文论文作者：Huiwen Zuo ; WK Chen ; Department of Chemistry ; University of Fuzhou
- 年：2016
- 作者机构：福州大学化学系;
- 论文关键词：石墨相氮化碳 ; 非金属负载 ; 水吸附 ; 密度泛函理论
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十九分会：化学中的量子与经典动力学
- 语种：中文
- 分类号：O647.3;O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十九分会 ; 化学中的量子与经典动力学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：145k
- 原文格式：D
- 会议级别：全国
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-C_3N_4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-C_3N_4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H_2O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H_2O与底物间的电子转移,增强了g-C_3N_4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-C_3N_4电子结构和光学性质,有利于开发其可见光光催化性能。
We investigated the structural and the electionic properities of the nonmetal(S, B) doped g-C_3N_4, 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-C_3N_4 surface indicates existence of S or B atom promotes more electrons between water and systems, which further improves the adsorptive capacity of g-C_3N_4 surfaces. It is confirmed that the modification introduced by the S or B dopant above could alter the structural and photocatalytic activity of g-C_3N_4, indispensable to exploit the visible light photocatalytic activity.
We investigated the structural and the electionic properities of the nonmetal(S, B) doped g-C_3N_4, 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-C_3N_4 surface indicates existence of S or B atom promotes more electrons between water and systems, which further improves the adsorptive capacity of g-C_3N_4 surfaces. It is confirmed that the modification introduced by the S or B dopant above could alter the structural and photocatalytic activity of g-C_3N_4, indispensable to exploit the visible light photocatalytic activity.
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