Publications by authors named "Dianling Fu"
Periodic density functional theory (DFT) calculations have been performed to systematically investigate the effect of reaction intermediate on catalytic activity for hydrazine (N2H4) decomposition on Rh(111). Reaction mechanisms via intramolecular and NH2-assisted N2H4 decompositions are comparatively analyzed, including adsorption configuration, reaction energy and barrier of elementary step, and reaction network. Our results show that the most favorable N2H4 decomposition pathway starts with the initial N-N bond scission to the NH2 intermediate, followed by stepwise H stripping from adsorbed N2Hx (x = 1-4) species, and finally forms the N2 and NH3 products.
View Article and Find Full Text PDFThe initial hydrogenations of pyridine on MoP(001) with various hydrogen species are studied using self-consistent periodic density functional theory (DFT). The possible surface hydrogen species are examined by studying interaction of H(2) and H(2)S with the surface, and the results suggest that the rational hydrogen source for pyridine hydrogenations should be surface hydrogen atoms, followed by adsorbed H(2)S and SH. On MoP(001), pyridine has two types of adsorption modes, i.
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- The study uses density functional theory (DFT) to analyze the decomposition of methanthiol on a platinum surface (Pt(111)) and establishes a detailed decomposition network.
- The research finds that methanthiol tends to dissociate spontaneously instead of desorbing, resulting in stable intermediates with significantly longer lifetimes.
- Two major decomposition pathways are identified: one under ultrahigh vacuum conditions leading to carbon and sulfur fragments, and another under hydrogenation conditions primarily breaking the C-S bond at a different intermediate.