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The possible formation pathways of CH x (x = 1–3) and C–C chain involved in C2 oxygenate formation from syngas on an open Cu(110) surface have been systematically investigated to identify the preference mechanism of CH x (x = 1–3) and C–C chain formation. Here, we present the main results obtained from periodic density functional calculations. Our results show that all CH x (x = 1–3) species formation starts with CHO hydrogenation; among them, CH x (x = 2, 3) are the most favored monomers, however, CH3OH is the main product from syngas on the Cu(110) surface, and the formation of CH x (x = 1–3) cannot compete with CH3OH formation. Further, on the basis of the favored monomer CH x (x = 2, 3), we probe into the C–C chain formation of C2 oxygenates by CO or CHO insertion into CH x (x = 2, 3), as well as the hydrogenation, dissociation, and coupling of CH x (x = 2, 3), suggesting that CO insertion into CH2 to form C2 oxygenates is the dominant reaction for CH2 on the Cu(110) surface with an activation barrier of 44.5 kJ·mol–1; however, for CH3, CH3 hydrogenation to CH4 is the dominant reaction on the Cu(110) surface with an activation barrier of 67.5 kJ·mol–1. As a result, to achieve high productivity and selectivity for C2 oxygenates from syngas, Cu has to get help from the promoters, which should be able to boost CH2 formation and/or suppress CH3OH and CH3 formation. The present study provides the basis to understand and develop novel Cu-based catalysts for C2 oxygenate formation from syngas.

The development of luminescent metal−organic frameworks for effective sensing and monitoring of environmental pollutants are of great significance for human health and environmental protection. In this work, a novel water-stable...

Five new ZnII/CdII coordination polymers (CPs) based on a flexible bis(imidazole) ligand 9,10-bis((2-methyl-1H-imidazol-1-yl)methyl)anthracene (bmima) with three different aromatic carboxylic acid ligands have been synthesized under solvothermal conditions: {[Cd(bmima)0.5(atp)(H2O)]·DMF·0.5H2O} (CP 1),...

Under solvothermal conditions, one new CdⅡ coordination polymer [Cd(bbimc)(ata)]n (1)] based on carbazole ligand 3,6-bis (1H-benzo[d]imidazol-1-yl)-9-methyl-9H-carbazole (bbimc) and 2-aminoterephthalic acid ligand (H2ata) was synthesized. Single-crystal structural determination reveals that 1...