Selective breaking of the CC bond in ethanol holds the key to many industrial processes,
including the operation of direct ethanol fuel cells and steam reforming. Interstitial C atoms in …

One of the most important scientific challenges of the time is to design catalysts that produce
H 2 from “minimum CO 2” sources. One way to do this is by aqueous phase reforming (APR) …

The ethanol electro-oxidation mechanism on a Pd (111) surface in alkaline media has been
studied through ab initio molecular dynamics simulations. It is known that, under these …

The reaction mechanisms of hydrogen and ethyl acetate formation from ethanol
dehydrogenation in the presence of a single Cu atom, Cu2, and Cu13 were studied using …

DFT calculations were performed to study the rotational conformers of 4-Azido-N-
Phenylmalemide using B3LYP with 7 basis sets, 6-31G (d, p), 6-31+ G (d, p), 6-31++ G (d …

The reaction barrier and heat of formation of various dehydrogenation reactions involved in
the steam reforming of ethane (SRE) are critical parameters in the understanding and …

The initial dehydrogenation of ethanol is important in the development of sustainable and
practical energy processes. Transition metals, especially the less expensive and more …

To investigate the aggregate shape and exciton location on the polarization energies of
benzene and anthracene aggregates, we performed calculations on the clusters in …

Iron sulfur clusters are essential cofactors of numerous proteins that play many important
biological roles due to their unique reactivity—a product of their geometry, oxidation, and …

Adsorption of glycerol is the first step in many catalytic reactions to transform glycerol that
was formed as biodiesel byproduct into valuable products. Among many feasible catalysts …