Design of nitrate and phosphate carrying molecular scaffolds is significant in various sectors of applied interest. Motivated towards this interesting field, herein a combined experimental-DFT study of zeolite-A is reported. The sorption efficiency of this complex framework towards nitrate and phosphate ion has been analyzed. The implications of surface modification, change in pH and temperature upon the property of ion adsorption/absorption have been discussed. An increasing trend in sorption is observed up to pH~7 and up to temperature ~ 40 °C. In addition to experimental measures theoretical calculations have also been added to discuss the optimal frame work of the zeolite using Stuttgart-Dresden basis set and WB97XD as functional. Molecular simulations involving spectroscopic and electrostatic potential determination have been computed after optimization. A combined experimental and theoretical thermodynamic study has also been the active part of the study. From the study it may be established that the experimental results are in good agreement with the DFT based speculations.

中文翻译：

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分子筛A的分子电子密度和硝酸盐-磷酸盐的吸附效率：理化和DFT分析

携带硝酸盐和磷酸盐的分子支架的设计在各个应用领域具有重要意义。为了这个有趣的领域，本文报道了沸石-A的组合实验-DFT研究。分析了该复杂骨架对硝酸根和磷酸根离子的吸附效率。讨论了表面改性，pH和温度变化对离子吸附/吸收特性的影响。观察到在pH〜7和温度〜40°C时，吸附量都有增加的趋势。除实验措施外，还添加了理论计算来讨论使用斯图加特-德累斯顿基础集和WB97XD作为功能的沸石的最佳骨架。优化后已计算出涉及光谱和静电势测定的分子模拟。实验和理论相结合的热力学研究也是该研究的活跃部分。从研究中可以确定，实验结果与基于DFT的推测非常吻合。