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

Deepak Ojha; Christopher Penschke; Peter Saalfrank

paper

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

arXiv:2403.06853

Abstract

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.

25 pages, 7 figures

Vibrational Dynamics and Spectroscopy of Water at Porous g-C3​N4​ and C2​N Materials

Abstract

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