在解剖酶TiO2中的剂的电子和光学特性上的混合功能研究2
W A Chapa Pamodani Wanniarachchi1,2, Thevakaran Arunasalam1, Punniamoorthy Ravirajan1
1Clean Energy Research Laboratory (CERL), Department of Physics, University of Jaffna, Jaffna 40000, Sri Lanka.
ACS omega
|November 29, 2023
概括
用二氧化物 (TiO2) 与 (V), (Mo) 和 (Cr) 等过渡金属进行兴奋剂,通过将光吸收转移到可见波长来提高其光催化效率. (W) 兴奋剂还减少了带间隙,没有杂质状态,改善了太阳光谱利用率.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 光催化作用的光催化
背景情况:
- 二氧化 (TiO2) 是一种广泛使用的光催化剂,但其效率受到其在紫外线 (UV) 频谱中的吸收限制.
- 用各种元素合TiO2是一种提高其光吸收和光催化活性的关键策略.
研究的目的:
- 为了研究TiO2与过渡金属 (Zr,Si,V,W,Ge,Cr,Sn,Mo,Pb) 合的光电子特性.
- 了解兴奋剂对带间隙,光吸收,电荷分布和TiO2.2磁性特性的影响.
主要方法:
- 使用维也纳初始模拟包 (VASP) 与HSE06混合功能计算的第一原则.
- 形成能量的分析,电子电荷分布和巴德电荷分析.
主要成果:
- V-,Mo-和Cr-doping引入浅的杂质状态,将吸收率转移到可见光,并增强光催化.
- 在没有杂质状态的情况下,W-doping将带间隙减少0.7 eV,将吸收边缘转移到较低的光子能量 (3.1 eV).
- 观察到从辅助剂向氧原子的电荷转移,并且在V,Cr,Mo和W辅助的TiO2中诱导了铁磁.
结论:
- 用特定的过渡金属合TiO2,通过调整其电子带结构和光吸收,显著提高其光催化性能.
- 这项研究提供了对增强光催化剂的机制的见解,以及在化TiO2系统中磁性应用的潜力.
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