Molecular hydrogen exists in nuclear-spin isomers of ortho and para species according to
the total nuclear spin. These species are correlated to the rotational states with even and …

One of the ultimate goals of surface science is to be able to design and control reactions as
they progress on surfaces. This entails an atomic-level understanding of the fundamental …

Hydrogen energy is an important renewable energy source with the advantages of high
energy density, high calorific value and environmental friendliness. The catalytic conversion …

Effect of inhomogeneity of spin density distribution on the o–p H2 conversion is investigated
by considering the interaction between H2 and multiple-decked sandwich clusters of M …

We investigate the molecular orientation dependence of the (o) rtho-(p) ara H 2 conversion
on Fe (OH) 3 cluster. Taking Fermi's contact interaction as perturbation, we find that the op H …

Les molécules ayant des protons en position échangeable possèdent des isomères de spin
nucléaires différents. Leur interconversion, interdite à l'ordre zéro par la mécanique …

抄録 H 2 adsorption on Fe (OH) 3 is investigated by using the density functional theory (DFT)
for the H 2 molecular orientation θ= 10 with respect to the surface normal and that for the H 2 …

Dispersion-corrected density functional (DFT-D3) and Quantum perturbation theories are
used to calculate the potential energy surface (PES), rotational states and energy rotational …

Solid surfaces have been serving as the so-called” playground of physics” since the
development of ultra high vacuum environment and advanced experimental techniques for …

We present here a novel, cost-effective method for increasing and controlling the ortho para
H2 (op H2) conversion yield. First, we invoke two processes derived from fundamental …