Atomic structures of reaction pathways from formaldehyde to hydrogen cyanide during ammonia selective catalytic reduction with CuSSZ13 zeolite catalyst

It contains the optimized structures, nudged elastic band (NEB) trajectories, and the final transition states and intermediates of reaction pathways. The reactions considered HCN / CO formation pathways from CH2O during NH3 selective catalytic reduction (SCR) over CuSSZ13 zeolite catalyst.

The calculations used a cluster model generated from the original periodic structure. Different active sites were used, including the Z2Cu, Z2Cu-NH3, ZCu and ZCuOH sites. The structures and trajectories together describe different reaction pathways of HCN formation from CH2O, HCN hydrolysis, and HCN oxidation.