First-principles approach to rotational-vibrational frequencies and infrared intensity for H${}_2$ adsorbed in nanoporous materials

Abstract

The absorption sites and the low-lying rotational and vibrational (RV) energy states for H${}_2$ adsorbed within a metal-organic framework are calculated via van der Waals density functional theory. The induced dipole due to bond stretching is found to be accurately given by a first-principles driven approximation using maximally-localized-Wannier-function analysis. The strengths and positions of lines in the complex spectra of RV transitions are in reasonable agreement with experiment, and in particular explain the experimentally mysteriously missing primary line for para hydrogen.

References in corpus (6)

• A Higher-Accuracy van der Waals Density Functional
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
• Direct Observation of Hydrogen Adsorption Sites and Nano-Cage Formation in Metal-Organic Frameworks (MOF)
• Energetics and dynamics of H${}_2$ adsorbed in a nanoporous material at low temperature
• Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material

Cited by in corpus (4)

• Diffusion of Small Molecules in Metal Organic Framework Materials
• Study of van der Waals bonding and interactions in metal organic framework materials
• Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials
• NMR study of small molecule adsorption in MOF-74-Mg