A study of proton hopping kinetics in polar metal oxides

Proton diffusion kinetics of Ru-doped metal oxides including polar and non-polar MgO and Mg3N2 under different temperatures will be investigated by an in-situ quasi-elastic neutron scattering (QENS) technique. Combined with computational modelling such as density functional theory (DFT) calculations and molecular dynamics (MD) simulations, QENS data are expected to provide information about proton microscopic transport coefficients as well as energetics of diffusion, enabling an understanding of the proton transfer pathway across close-packed oxygen/ nitrogen polar surfaces. This work will lead to a more rational design of high-temperature proton-conducting material that will be used in proton exchange membrane fuel cell.