A new generation of experimental techniques quantifies the gas–surface reactivity of
polyatomic reactants prepared in a single quantum state. These experiments eliminate …

We present density-functional theory calculations of the dehydrogenation of methane and
CH x (x= 1–3) on a Cu/Ni (111) surface, where Cu atoms are substituted on the Ni surface at …

The electronic energy barriers of surface reactions pertaining to the mechanism of the
electrooxidation of methane on Pt (111) were estimated with density functional theory …

The focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters
are all written by internationally recognised researchers and, from the outset, the …

The dehydrogenation of CH4 on the Co (111) surface is studied using density functional
theory calculation (DFT). It is found that CH4 is favored to dissociate to CH3 and then …

The rate constant (W) of catalytic dissociation of a methane molecule to adsorbed CH3 and
H and its temperature dependence are studied in the framework of a tunneling model which …

Density functional theory (DFT) calculations combined with microkinetic analysis were
performed to study the behavior of ammonia on clean, oxygen-and hydroxyl-predosed Ir …

Microcanonical unimolecular rate theory (MURT) was used to characterize methane
dissociative chemisorption on Ru (0001). Simulations of supersonic molecular beam and …

The dissociative sticking coefficient for CH4 on Pt (111) has been measured as a function of
both gas temperature (T g) and surface temperature (T s) using effusive molecular beam and …

The interaction mechanisms of CO2 with CH3 and H on Cu (111) surface in synthesis of
acetic acid from CH4/CO2 are systematically investigated by the first-principle DFT–GGA …