The nitromethane-facilitated decomposition of dimethyl ether yielding surface methoxy species
收藏DataCite Commons2025-07-28 更新2025-09-08 收录
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https://figshare.com/articles/dataset/AIMD_Dimethyl_ether_to_surface_methoxy_species_assisted_by_methanol/29605796/2
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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).
提供机构：
figshare
创建时间：
2025-07-28
