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We use density functional theory (DFT) combined with conductor-like solvent model (COSMO) to study different solvent mother solution–copper interfacial properties, which are believed to play a key role in the “one-pot” synthesis of dimethyl ether (DME) from syngas in a slurry reactor. For three relevant crystallographic planes – (111), (110), and (100) – we develop a theoretical approach for calculating...
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