The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …

A heterogeneous catalyst is a functional material that continually creates active sites with its
reactants under reaction conditions. These sites change the rates of chemical reactions of …

The “degree of rate control”(DRC) is a mathematical approach for analyzing multistep
reaction mechanisms that has proven very useful in catalysis research. It identifies the “rate …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Reforming of methanol is one of the most favorable chemical processes for on-board H2
production, which alleviates the limitation of H2 storage and transportation. The most …

Direct alcohol fuel cells (DAFCs) are attracting increasing interest as power sources for
portable applications due to some unquestionable advantages over analogous devices fed …

Four seemingly simple transformations related to the chemistry of methane will be
addressed from mechanistic and conceptual points of view: 1) metal‐mediated …

The photochemical production of fuels using sunlight is an innovative way for meeting the
quickly increasing energy demands. One of the largest challenges is to develop high …

Electrocatalytic denitrification is a promising technology for the removal of NO x species in
groundwater. However, a lack of understanding of the molecular pathways that control the …

We present results of density functional theory calculations on a Pt (111) slab with a bilayer
of water, solvated protons in the water layer, and excess electrons in the metal surface. In …