Yingfeng Meng

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Density functional theory calculations were performed to investigate the adsorption and hydration of an ammonium ion (NH4(+)) confined in the interlayer space of montmorillonites (MMT). NH4(+) is trapped in the six-oxygen-ring on the internal surface and forms a strong binding with the surface O atoms. The hydration of NH4(+) is affected significantly by(More)
Knowledge about water desorption is important to give a full picture of water diffusion in montmorillonites (MMT), which is a driving factor in MMT swelling. The desorption paths and energetics of water molecules from the surface of MMT with trapped Li(+), Na(+) or K(+) counterions were studied using periodic density functional theory calculations. Two(More)
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