Storage and transport of hydrogen constitutes a key enabling technology for the advent of a
hydrogen-based energy transition. Main research trends on hydrogen storage materials …

We performed periodic density functional theory (DFT) and quantum-mechanics/molecular
mechanics (QM/MM) investigations of the surface acidity of zeolite nanoparticles derived …

Brønsted acidity of H–chabazite (CHA) zeolites (Si: Al2= 4.2) was investigated by means of
ammonia infrared-mass spectrometry/temperature-programmed desorption (IRMS-TPD) …

Recently, zeolites have been proposed as media for hydrogen by means of molecular
adsorption. The interaction of a dihydrogen molecule on alkali metal ions in high-silica …

A combination of variable-temperature infrared spectroscopy with volumetric gas adsorption
measurements was used to study the thermodynamics of hydrogen adsorption, at a low …

An enthalpy of adsorption of ca.− 10 kJ/mol was theoretically predicted for the interaction of
molecular hydrogen with Mg-exchanged low silica chabazite (Si/Al= 5/1), which is …

An inelastic neutron scattering (INS) study of the rotational–vibrational spectrum of
dihydrogen sorbed by zeolite X having substituted sodium, calcium and zinc cations is …

In the present paper, a review of our previously published results about the ab initio
modeling on the H2 interaction with the polarizing centers of proton-and metal-exchanged …

The interactions of hydrogen molecules with Cu+ and FeO+ extraframework cations in
chabazite were studied using periodic DFT (B3LYP) calculations. Dispersion forces were …

O2 adsorption in proton, sodium and copper exchanged chabazite has been studied using
periodic and cluster approaches by means of density functional theory. The Grimme's …