Yifei Chen

TL;DR: In this article, the authors employed density functional theory (DFT) calculations to theoretically explain the reaction mechanism of acetic acid hydrogenation to ethanol on Cu catalyst, and the activation barriers of key elementary steps and the adsorption configurations of key intermediates were investigated.

TL;DR: In this paper, five transition metals (Ni, Ru, Rh, Ag, and Au) were investigated using DFT calculations for their catalytic activities in the CsbndO bond coupling to form CH3COOH (CH3CO∗ + OH∗ → CH3cOOH∗+ ∗) and the csbndC bond cleavage.

TL;DR: The investigations of the competitive C-C and C-H bond scissions in the EOR involving CH3CO, CH2CO, and CHCO species on Cu(100) using density functional theory and transition state theory calculations found the easiest C- c bond cleavage was found in CH2 CO while the most difficult C- H bond cleaved was also found inCH2CO.

TL;DR: This work proves that ZIFs can be identified as efficient and economical adsorbents with high diversity for iodine in a water-containing system with comprehensive insights into key structural factors for iodine uptake and separation in silver-free porous solids.

TL;DR: In this paper, CO2 activation and hydrogenation on a series bimetallic M-Cu-BTCs are investigated by density functional (DFT) theory calculations, and the calculation results indicate that CO2 could be activated on W-cu-BTC and further be hydrogenated through an exceedingly facile pathway when atomic H* is introduced into the system.