Particle scale diffusion is implemented in the discrete element code, Esys-Particle. We focus on the question of how to calibrate the particle scale diffusion coefficient. For the regular 2D packing, theoretical relation between micro- and macrodiffusion coefficients is derived. This relation is then verified in several numerical tests where the macroscopic diffusion coefficient is determined numerically based on the half-time of a desorption scheme. To further test the coupled model, we simulate the diffusion and desorption in the circular sample. The numerical results match the analytical solution very well. An example of gas diffusion and desorption during sample crushing and fragmenting is given at the last. The current approach is the first step towards a realistic and comprehensive modelling of coal and gas outbursts.