Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

• An overview of a collaborative experimental and theoretical effort toward efficient hydrogen production via photoelectrochemical splitting of water into di-hydrogen and di-oxygen is presented here. We present state-of-the-art experimental studies using hematite and TiO(2) functionalized with gold nanoparticles as photoanode materials, and theoretical studies on electro and photo-catalysis of water on a range of metal oxide semiconductor materials, including recently developed implementation of self-interaction corrected energy functionals.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Nyckelord

rutile tio2(110) surface

reaction

electronic-structure

self-interaction correction

density-functional approximations

water oxidation

initio molecular-dynamics

oxygen evolution

total-energy calculations

effective core potentials

basis-set

wave

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