Nitrous Acid (HONO) Dissociation on the Water and Ice Surface: An Ab Initio Molecular Dynamics Study
In the atmosphere, the photodissociation of HONO is a significant source of OH radicals after
ozone. In the present study, using Born–Oppenheimer molecular dynamics, we showed that …
ozone. In the present study, using Born–Oppenheimer molecular dynamics, we showed that …
Role of H2O2 as Oxidant and H2O as Co‐Catalyst Over Anatase‐TiO2(101) for Conversion of Methane to Methanol
K Charakhwal, V Agarwal - ChemPhysChem - Wiley Online Library
Computations based on density functional theory are carried out to examine the mechanism
of photocatalytic oxidation of methane to methanol with H2O2 as oxidant and water as co …
of photocatalytic oxidation of methane to methanol with H2O2 as oxidant and water as co …