因为*OH与非金属元素的相互作用越强,OH-离子就越稳定,从而有利于水的解离并促进CO2加氢过程。Fe-N₃X₁中的P和B元素因其亲氧性而与水的OH发生更强的相互作用,这表明P和B元素可提供吸附位点以加速水的解离。综合实验和DFT计算,阐明了P不仅调节Fe的电子结构,...
在COF(共轭有机框架)研究领域中,DFT计算可以用来优化COF材料的结构,找到最稳定的构型,帮助研究人员设计更稳定和具有特定性质的COF材料。可以揭示COF材料的电子结构,包括能带结构、禁带宽度等信息。这对于理解COF的导电性、光学性质等至关重要。DFT计算可以预测COF材料...
摘要: Combined removal of SO3and HCl from coal-fired flue gas by Ca(OH)2.Ball milling modified Ca(OH)2increased SO3absorption.Cu-doped Ca(OH)2enhanced HCl absorption.Complemented DFT calculation of Cu-doped Ca(OH)2dechlorination mechanism....
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The role of water on cinnamaldehyde ozonation to benzaldehyde under Ca(OH) 2 catalysis was studied by in situ diffuse reflectance infrared Fourier transform spectra (DRIFTS) and Density Function Theory (DFT). According to the thermogravimetry results, the water, generated in the ozonation, reacted ...
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SO2(g)+Ca2+(aq)+ClO-(aq)+2OH-(aq)═CaSO4(s)+H2O(l)+Cl-(aq)K=,故答案为:;(2)①SO2和水反应生成H2SO3,H2SO3是二元弱酸,存在两步电离平衡H2SO3⇌H++HSO3-、HSO3-⇌H++SO32-,溶液中还存在H2O的电离平衡H2O⇌H++OH-,故答案为:H2SO3⇌H++HSO3-、HSO3-⇌H++SO32-、H2O⇌H++OH...
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