PbSb2O6热力学性质的第一性原理研究
First Principles Study on Thermodynamic Properties of PbSb2O6
王红梅 1李姝 1曹战民1
作者信息
- 1. 北京科技大学 冶金与生态工程学院,北京 100083
- 折叠
摘要
PbSb2O6的空间群为P-31m,由于其具有不规则多面体的特殊层状结构和隧道结构、价带和导带的杂化态以及深层氧化势,在光催化剂、玻璃材料和半导体等领域有着广阔的应用前景.当前对于PbSb2O6制备的研究较多,为了理解PbSb2O6在实际应用中的化学反应性和热力学稳定性条件,对其热力学性质的研究是有必要的.基于密度泛函理论第一性原理方法,对PbSb2O6的标准生成焓、熵、热容、热膨胀系数等进行了研究.
Abstract
The space group of PbSb2O6 is P-31m.PbSb2O6 has a broad application prospect in the fields of photocatalysts,glass materials and semiconductors due to its special layered structure with irregular polyhedra,tunnel structure,hybrid state of valence,conduction bands and deep oxidation potential.There is currently significant research on the preparation of PbSb2O6.In order to understand the chemical reactivity and thermodynamic stability conditions of PbSb2O6 in practical applications,it is necessary to study its thermodynamic properties.Based on the first principles of density functional theory,the standard enthalpy of formation,entropy,heat capacity and thermal expansion coefficient of PbSb2O6 are studied in this paper.
关键词
PbSb2O6/热力学性质/密度泛函理论/第一性原理Key words
PbSb2O6/Thermodynamic properties/Density functional theory/First principles引用本文复制引用
出版年
2024
NETL
NSTL
万方数据