One of the ways is as follows:Use non-premixed model under species transport; Select equilibrium model, say. In the boundary you may add or delete species like, h2o, h2, and o2. [Generate pdf; set bc's; initialize and solve.]
Doesn't matter. In operating conditions, specify closed vol. temp, density, pr. etc. Also while initializing initialize with the appropriate values of h20, h2, o2,... Try...