Xiao Liang Hu

I am now a postdoc in SISSA and work with Prof. A. Laio and S. Fabris. My research interest has so far been in exploiting interatomic potentials and density functional theory to understand the fundamental properties of inorganic materials, particulary the structure and mechanism study of a cobalt-based water oxidation catalysis.



Research project: Study of a cobalt-based water oxidation catalysis

Water splitting is an important way to store renewable solar sources in the form of chemical energy. The produciton of oxyge and hydrogen in the artifical "water splitting" systems requires effecient catalysis. Kannan and Nocera reported an inexpensive, easily prepared, and efficient cobalt-based amporhous catalysis to generate oxygen at low overpotential, neutral pH, and ambient condition [1]. Very little about the electrodeposited amporhous catlyst is know so far, in particular in the molecular level. To understand the water splitting in the molecular leval, classical and ab-initio molecualr dynamics combined with metadynamics are used in this complicated system. The catalysis structure, the reactive sites, and the water oxidation mechanism are being investigated.

[1] M.W. Kannan and D.G. Nocera, Science 321, 1072 (2008).