摘要
PbSb_(2)O_(6)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PbSb_(2)O_(6)制备的研究较多,为了理解PbSb_(2)O_(6)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PbSb_(2)O_(6)的标准生成焓、熵、热容、热膨胀系数等进行了研究。
The space group of PbSb_(2)O_(6) is P-31m.PbSb_(2)O_(6) 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 PbSb_(2)O_(6).In order to understand the chemical reactivity and thermodynamic stability conditions of PbSb_(2)O_(6) 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 ofPbSb_(2)O_(6) are studied in this paper.
作者
王红梅
李姝
曹战民
WANG Hong-mei;LI Shu;CAO Zhan-min(School of Metallurgical and Ecological Engineering,University of Science and Technology Beijing,Beijing 100083,China)
出处
《中国陶瓷》
CAS
CSCD
北大核心
2024年第3期30-37,共8页
China Ceramics
