Utilizing ammonia as a storage medium for hydrogen is currently receiving increased attention. A possible method to retrieve the by plasma-catalytic decomposition. In this work, we combined an experimental study, using dielectric barrier discharge plasma reactor, with kinetic model, get insights into decomposition mechanism. The results revealed similar effect on conversion when changing flow r...

Zeolite X was synthesized from fly ash under optimized conditions, which supported with Mn, Ce, and Mn-Ce respectively. Fly ash-derived zeolite catalysts exhibited similar catalytic performance as compared the commercial catalyst. XRD, N2 adsorption, SEM, XPS, H2-TPR were used to investigate relationship among structure, physicochemical properties, activities of catalysts. Finally, mechanism NH...

Small gas-phase gold cluster cations are essentially inert toward molecular oxygen. Preadsorption of molecular hydrogen, however, is found to cooperatively activate the binding of O(2) to even-size Au(x)(+) (x = 2, 4, 6) clusters. Measured temperature- and reaction-time-dependent ion intensities, obtained by ion trap mass spectrometry, in conjunction with first-principles density-functional the...

The final step of the water formation network on interstellar grain surfaces starting from the H + O2 route is the reaction between H and H2O2. This reaction is known to have a high activation energy and therefore at low temperatures it can only proceed via tunneling. To date, however, no rate constants are available at temperatures below 200 K. In this work, we use instanton theory to compute ...

The oxidation of CO has attracted great interest in recent years because of its important role in enhancing the catalyst durability in fuel cells and in solving the growing environmental problems caused by CO emission. The usually used noble metal nanocatalysts are costly and require high reaction temperature for efficient operation. We report here a density functional theory (DFT) study of low...

The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and reactivity of O atoms on an amorphous silicate surface. Our results are in the form of reflection absorption infrared spectroscopy and temperature-programmed ...

Single atom catalysts (SACs) are highly desirable for the effort to maximize the efficiency of metal atom use. However, the synthesis of SACs is a major challenge that largely depends on finding an appropriate supporting substrate to achieve a well-defined and highly dispersed single atom. This work demonstrates that, based on the density functional theory (DFT) calculation, graphyne is a good ...

Several studies (Eley & Cormier, 1968; Cormier, Eley, Abe & Nakano, 1969; Eley et al. 1970) on intact organisms and partially purified luciferase preparations of Photobacterium phosphoreum (Bergey's Manual of Determinative Bacteriology, I 957) indicated that further studies on the purified luciferase from this bacterium might provide some new understanding about bacterial bioluminescence in gen...

A critical step toward the rational design of new catalysts that achieve selective and efficient reduction of CO2 to specific hydrocarbons and oxygenates is to determine the detailed reaction mechanism including kinetics and product selectivity as a function of pH and applied potential for known systems. To accomplish this, we apply ab initio molecular metadynamics simulations (AIMμD) for the w...