摘要
采用密度泛涵量子化学计算方法对雄黄矿物晶体{010}晶面进行了计算,分析了该晶面的表面化学反应活性,表明表面上不同位置As、S原子的化学活性相差不大;同时对雄黄矿物晶体{010}表面吸附H2O、O2分子时的模型进行了势能面扫描计算,发现H2O和O2分子在该表面吸附时将发生解离,同时雄黄中的As将被氧化而形成砷的氧化物。
The chemical activity of the {010} surface of realgar was investigated by the SCF-DV method using B3LYP/LanL2MB basis set. The results showed that there is no significant difference in chemical activity for As at the surface. Geometric optimization was done to search for the configuration of H_2O and O_2 adsorbed on the {010} surface of realgar. The results suggested that the bond lengths of O-O and O-OH in water and oxygen are significantly enlarged, as well as the As-S bond in realgar, indicating that water and oxygen are not stable species and their decomposition may occur, and realgar will be oxidized to arsenic oxide.
出处
《矿物学报》
CAS
CSCD
北大核心
2004年第1期95-98,共4页
Acta Mineralogica Sinica
基金
国家自然科学基金资助项目(编号:40172017)
关键词
雄黄
密度泛涵
量子化学
晶体
活性
realgar
quantum chemistry
surface reaction
activity
