CO oxidative coupling to dimethyl oxalate (DMO) is the crucial step in coal to ethylene glycol (CTEG) [1].Palladium (Pd) catalysts have been proved to be ef
An in-depth understanding of the reaction mechanism at the molecular level is the key to guide the synthesis of ethanol over the CuZnAl catalyst,which is on
Water adsorption and decomposition on the Co(0001)surface has been systematically studied by spin-polarized density functional theory(DFT)calculations carri
Currently,anticoagulants would be used to prevent thrombosis.Thrombin is an effector enzyme for haemostasis and thrombosis.We designed a direct thrombin inh
In this work,we performed period Density Functional Theory calculations to explore reactive pathways of ethanol to catalytically form 1,3-butadiene on ZrO2