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首页> 外文期刊>International Journal of Electrochemical Science >Comparison of Ca2+ Adsorption on (101) and (110) Planes of Rutile Films: A Combined Theoretical and Experimental Investigation
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Comparison of Ca2+ Adsorption on (101) and (110) Planes of Rutile Films: A Combined Theoretical and Experimental Investigation

机译：Ca 2 + 在金红石膜（101）和（110）面上的吸附比较：理论和实验研究的结合

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摘要

The adsorption of Ca on rutile (101) surface and (110) surface was investigated via theoretical and2+ experimental method. The adsorption energy of Ca on the bare rutile (101), the bare (110) surfaces,the hydroxylated rutile (101) and the hydroxylated rutile (110) surfaces, were calculated using theCambridge Sequential Total Energy Package (CASTEP). In order to verify the theoretical results, theimmersion experiments in calcium chloride solution with different pH values were carried out. Theinductively coupled plasma optical emission spectroscopy (ICP/OES) results demonstrated that in the2+ solution with pH 7.4, there are more Ca adsorbed onto R (110) surface than that onto R (101)2+ surface, which should result from the higher Ca adsorption ability as shown in the theoretical results.2+ The results of immersion test demonstrate that the pH value has a positive effect on the Caadsorption on (101) or (110) planes of rutile films.
机译：通过理论和2+实验方法研究了Ca在金红石（101）和（110）表面的吸附。使用剑桥顺序总能量包（CASTEP）计算Ca在裸露的金红石（101），裸露的（110）表面，羟基化的金红石（101）和羟基化的金红石（110）表面上的吸附能。为了验证理论结果，在不同pH值的氯化钙溶液中进行了浸泡实验。电感耦合等离子体发射光谱（ICP / OES）结果表明，在pH值为7.4的2+溶液中，吸附在R（110）表面上的Ca比吸附在R（101）2+表面上的Ca多，这应归因于较高的Ca如理论结果所示。2+浸泡实验结果表明，pH值对金红石薄膜在（101）或（110）面上的Caadsorption有积极影响。

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