过氧化物光催化剂 SrTiO3 的合成、结构和能量特性:实验和 DFT 研究

IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY
A.D. Kudaibergen, Zh.B. Kuspanov, A.N. Issadykov, R.E. Beisenov, Z.A. Mansurov, M. Yeleuov, Ch.B. Daulbayev
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引用次数: 0

摘要

基于 SrTiO3 的光催化剂具有热稳定性高、耐光腐蚀性强、结构稳定、可通过掺杂改性和制成复合材料等优良特性,因此已得到广泛应用。本研究采用简单的化学沉淀法和煅烧法,以 Sr(NO3)2 和 TiO2 为前驱体制备了 SrTiO3 粉末。结果表明,在 900 °C 下煅烧,然后在硝酸溶液中处理,可生成立方体 SrTiO3 颗粒,且不含任何杂质。此外,还介绍了利用实验和理论进行的结构、形态和能量表征。在密度泛函理论的框架内,利用广义梯度近似(GGA)下的 PBE 函数,在量子 ESPRESSO 软件包中研究了 SrTiO3 的电子特性。获得了带结构和态密度,并确定了带隙宽度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Synthesis, Structure, and Energetic Characteristics of Perovskite Photocatalyst SrTiO3: an Experimental and DFT Study
SrTiO3-based photocatalysts have become widely used due to their excellent properties such as high thermal stability, photocorrosion resistance, and stable structure that can be modified by doping and making composites. In this work, SrTiO3 powder was prepared from Sr(NO3)2 and TiO2 precursors by a simple chemical precipitation method followed by calcination. It was determined that calcination at 900 °C followed by treatment in nitric acid solution produced cubic SrTiO3 particles without the presence of any impurities. In addition, structural, morphology, and energetic characterization using experimental and theoretical aspects are presented. Within the framework of density functional theory, the electronic properties of SrTiO3 have been investigated in the Quantum ESPRESSO software package using the PBE functional under the generalized gradient approximation (GGA). The band structure and density of states were obtained, and the width of the bandgap was determined.
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来源期刊
Eurasian Chemico-Technological Journal
Eurasian Chemico-Technological Journal CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
1.10
自引率
20.00%
发文量
6
审稿时长
20 weeks
期刊介绍: The journal is designed for publication of experimental and theoretical investigation results in the field of chemistry and chemical technology. Among priority fields that emphasized by chemical science are as follows: advanced materials and chemical technologies, current issues of organic synthesis and chemistry of natural compounds, physical chemistry, chemical physics, electro-photo-radiative-plasma chemistry, colloids, nanotechnologies, catalysis and surface-active materials, polymers, biochemistry.
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