Vibrational Dynamics and Spectroscopy of Water at Porous g-C$_{3}$N$_{4}$ and C$_{2}$N Materials

In this work, the vibrational dynamics and spectroscopy of deuterated water molecules (D $_{2}$ O) mimicking dense water layers at room temperature on the surfaces of two different C/N based materials with different N content and pore size, namely graphitic C $_{3}$ N $_{4}$ (g-C $_{3}$ N $_{4}$ ) and C $_{2}$ N are studied using Ab Initio Molecular Dynamics (AIMD). In particular, Time-Dependent vibrational Sum-Frequency Generation spectra (TD-vSFG) of the OD modes and also time-averaged vSFG spectra and OD frequency distributions are computed.

Vibrational Dynamics and Spectroscopy of Water at Porous g-C $_{3}$ N $_{4}$ and C $_{2}$ N Materials

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Vibrational Dynamics and Spectroscopy of Water at Porous g-C $_{3}$ N $_{4}$ and C $_{2}$ N Materials

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Vibrational Dynamics and Spectroscopy of Water at Porous g-C33​N44​ and C22​N Materials

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Vibrational Dynamics and Spectroscopy of Water at Porous g-C33​N44​ and C22​N Materials

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Vibrational Dynamics and Spectroscopy of Water at Porous g-C $_{3}$ N $_{4}$ and C $_{2}$ N Materials

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Vibrational Dynamics and Spectroscopy of Water at Porous g-C $_{3}$ N $_{4}$ and C $_{2}$ N Materials

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