Structure of Aqueous KNO3 Solutions by Wide-Angle X-ray Scattering and Density Functional Theory

水溶液 X射线 密度泛函理论 散射 小角X射线散射 材料科学 小角度散射 结晶学 物理 化学 光学 计算化学 物理化学
作者
Hongyan Liu,Yongquan Zhou,Dong An,Guangguo Wang,Fayan Zhu,Toshio Yamaguchi
出处
期刊:Journal of Physical Chemistry B [American Chemical Society]
卷期号:126 (31): 5866-5875 被引量:5
标识
DOI:10.1021/acs.jpcb.2c02247
摘要

The structure of aqueous KNO3 solutions was studied by wide-angle X-ray scattering (WAXS) and density functional theory (DFT). The interference functions were subjected to empirical potential structure refinement (EPSR) modeling to extract the detailed hydration structure information. In aqueous KNO3 solutions with a concentration from 0.50 to 2.72 mol·dm–3, water molecules coordinate K+ with a mean coordination number (CN) from 6.6 ± 0.9 to 5.8 ± 1.2, respectively, and a K–OW(H2O) distance of 2.82 Å. To further describe the hydration properties of K+, a hydration factor (fh) was defined based on the orientational angle between the water O–H vector and the ion-oxygen vector. The fh value obtained for K+ is 0.792, 0.787, 0.766, and 0.765, and the corresponding average hydration numbers (HN) are 5.2, 5.1, 4.8, and 4.5. The reduced HN is compensated by the direct binding of oxygen atoms of NO3– with the average CN from 0.3 ± 0.7 to 2.6 ± 1.7, respectively, and the K–ON(NO3–) distance of 2.82 Å. The average number of water molecules around NO3– slightly reduces from 10.5 ± 1.5 to 9.6 ± 1.7 with rN–OW = 3.63 Å. K+–NO3– ion association is characterized by K–ON and K–N pair correlation functions (PCFs). A K–N peak is observed at 3.81 Å as the main peak with a shoulder at 3.42 Å in gK–N(r). This finding indicates that two occupancy sites are available for K+, i.e., the edge-shared bidentate (BCIP) and the corner-shared monodentate (MCIP) contact ion pairs. The structure and stability of the KNO3(H2O)10 cluster were investigated by a DFT method and cross-checked with the results from WAXS.
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