Yao (Jim) Zhao
DPhil student
E-mail: yao.zhao@chem.ox.ac.uk B.Eng. in Applied Chemistry Kyushu University, Japan. Research interests:
Current projects:
Structual isomerism in Ba3Ge4
It is previously known that the endohedral
silicon/germanium clusters may have different
predicted structures depending on the element
of the enclosed metal atom and also the choice
of computational methods. My research here is
to extend such study to solid-state material,
Zintl phase. Ba3Ge4 and
Ba3Si4 are the examples
of Zintl phase that have similar but slightly
different structures; in addition to isolated
butterfly-like clusters Ge46-,
Ba3Ge4 has a 1D network of
connected clusters ∞ 1[Ge46-].
It turns out it's experimentally possible to
change the structure of Ba3Ge4
into that of Ba3Si4 at a
higher temperature, but no other structures of
Ba3Si4 are observed
(yet). By employing DFT, we aim to identify
the difference in electronic structures and
also investigate thermal properties of these
two phases.
Ru3 cluster on nitrogen-doped grapheneWhile Ru3(CO)12 is a widely known molecule for decades, it is only recent when a new form of Ru3 cluster, which is supported by nitrogen-doped graphene, is discovered. While Ru3(CO)12 is completely saturated with CO ligands, Ru3 bonded to N-graphene have much fewer bonds with the ligand (just two conventional bonds and two bridging bonds; see figure). Where does the stablity of such structure comes from? The experiment has also shown that the exposed structure of Ru3 cluster allows alcohol to bind and catalyses the oxidation reactions efficiency. Here, we make use both periodic and finite models to investigate the electronic structure of Ru3 bonded to N-graphene. Catalysis mechanism of alcohol oxidation is also being studied.
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