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基于第一性原理的密度泛函理论(DFT)计算，对比分析了非晶氧化锆(A-ZrO2)与晶体氧化锆(C-ZrO2)对磷酸盐(H_2PO4~-)的吸附机制差异。几何构型分析表明，A-ZrO2因配位缺陷具有更短的Zr-O键长，吸附后可形成稳定的Zr-O-P键合。电子结构分析揭示，A-ZrO2的带隙收缩以及费米能级附近的杂质能级有助于增强其吸附活性。吸附能计算证实，A-ZrO2的吸附能低于C-ZrO2，这表明非晶结构通过高密度缺陷位点与各向同性特征可以增强吸附作用。
Abstract：A comparative analysis was conducted to clarify the adsorption mechanisms of amorphous zirconia(A-ZrO2) and crystalline zirconia(C-ZrO2) on phosphate(H2 PO4~-) by means of density functional theory(DFT) calculations based on first principles. The geometrical configuration analysis reveals that the Zr-O bond lengths of A-ZrO2 are shorter due to the presence of coordination defects. The formation of stable Zr-O-P bonds upon adsorption has also been observed. Electronic structure analysis suggests that the contraction of the band gap in A-ZrO2, in conjunction with the impurity energy levels in proximity to the Fermi energy level, contributes to the enhancement of its adsorption activity. The calculations pertaining to the adsorption energy demonstrate that the adsorption energy of A-ZrO2 is lower than that of C-ZrO2. The findings confirm that the amorphous structure can enhance adsorption through the high density of defect sites with isotropic features.
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基本信息:
中图分类号:X703;O647.3
引用信息:
[1]田磊,陶莹,刘磊,等.非晶氧化锆吸附磷酸盐的第一性原理研究[J].辽宁科技学院学报,2025,27(05):5-9.
基金信息:
辽宁省自然科学基金计划博士科研启动项目(2024-BS-229); 辽宁科技学院大学生创新创业训练计划资助项目(65171220139)
2025-10-15
2025-10-15