The nitromethane-facilitated decomposition of dimethyl ether yielding surface methoxy species

The output files from ab initio molecular dynamics (AIMD) simulations of methanol conversion catalyzed by H-ZSM-5 zeolite, along with the structural coordinate files obtained from static density functional theory (DFT) calculations, demonstrate the critical role of nitromethane in facilitating the decomposition of dimethyl ether (DME).