29th Computational Science Seminar
Reactive force fields for hydrogen dissociation reaction on Pd (111) surface
Yang Xiao

Associate Prof. , Department of Applied Physics
Nanjing Univ. of Aeronautics and Astronautics

2011/11/24(THU), 15:30-16:30

Materials Science lecture room, M4

In this talk, I will summarize my research work on the development of reactive force field in the field of surface reaction. An approach based on reactive bond order (REBO) force field is applied to the parameterization of potential energy surface (PES) for hydrogen dissociation reaction on Pd (111) surfaces. The accuracy of the constructed REBO force field is carefully checked through two tests including (1) comparison between energies calculated with DFT and REBO force field and (2) comparison between sticking coefficient calculated with ab initio molecular dynamics and our classical molecular simulations. Both tests show our REBO force field has high accuracy and efficiency. Moreover, with the REBO force field, we performed a large-scale simulation of complex surface reaction, i.e. the hydrogen dissociation on hydrogen precovered Pd surface. The results of the coverage effect of sticking coefficient have established the validity of the simple Langmuir theory.

Contact Person

T. Ozaki