New insights on CO and CO2 hydrogenation for methanol synthesis: The key role of adsorbate-adsorbate interactions on Cu and the highly active MgO-Cu interface
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2021.06.020
Abstract: Abstract By coupling density functional theory calculations (DFT) with microkinetic modeling, we address two controversial problems pertaining to methanol synthesis: i) Which of the CO or CO2 hydrogenation routes dominates the synthesis rate, and ii)… read more here.
Keywords: mgo interface; adsorbate adsorbate; hydrogenation; methanol synthesis ... See more keywords
First-Principles Investigation of Adsorbate–Adsorbate Interactions on Ni(111), Ni(211), and Ni(100) Surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.7b00447
Abstract: Periodic density functional theory calculations were employed to investigate the coadsorption patterns between CO and key water gas shift reaction (WGSR) intermediates, i.e., H2O, H, OH, O, and COOH, on Ni(111), Ni(100), and Ni(211) single-crystal… read more here.
Keywords: adsorbate adsorbate; investigation adsorbate; chemistry; investigation ... See more keywords