Electrocatalysts are the heart of power devices where electricity is
produced via conversion of chemical into electrical energy. Im-
pressive advances in surface science techniques and in first prin-
ciples computational design are providing new avenues for signifi-
cant improvement of the overall efficiencies of such power devic-
es, especially because of an increase in the understanding of elec-
trocatalytic materials and processes. For example, the develop-
ment of high resolution instrumentation including various electron
and ion-scattering and in-situ synchrotron spectroscopies, electro-
chemical scanning tunneling microscopy, and a plethora of new
developments in analytical chemistry and electrochemical tech-
niques, permits the detailed characterization of atomic distribution,
before, during, and after a reaction takes place, giving unprece-
dented information about the status of the catalyst during the reac-
tion, and most importantly the time evolution of the exposed cata-
lytic surfaces at the atomistic level. These techniques are com-
plemented by the use of ab initio methods which do not require
input from experimental information, and are based on numerical
solutions of the time-independent Schrodinger equation including
electron-electron and electron-atom interactions. These first-
principles computational methods have reached a degree of ma-
turity such that their use to provide guidelines for interpretation of
experiments and for materials design has become a routine practice
in academic and industrial communities....
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