Yurong He

TL;DR: In this paper, the influence of different iron carbides on the activity and selectivity of iron-based Fischer-Tropsch catalysts has been studied, and the intrinsic FTS activity is assigned to each corresponding iron carbide based on the phase composition and the particle size.

TL;DR: The adsorption and co-adsorption of CO and H2 at different coverages on p(4 × 4) Ru(0001) have been computed using periodic density functional theory (GGA-RPBE) and atomistic thermodynamics and provide the basis for exploring the mechanisms of catalytic conversion of synthesis gas.

TL;DR: For the hydroformylation of alkenes, developing ligand-free heterogeneous catalysts is a research focus because of both fundamental research interests and potential commercial applications as discussed by the authors.

TL;DR: In this article, a series of tetragonal ZrO2 with crystal sizes ranging between 4.0 and 11.3 nm was successfully prepared using UiO-66 as precursors.

TL;DR: In this paper, the authors investigate carbon diffusion induced by tensile, screw dislocation, edge dislocation and polycrystal boundary through reactive molecular dynamics simulations with ReaxFF potentials.