Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …

The sorption-enhanced steam gasification of biomass (SEBSG) is considered a prospective
thermo-chemical technology for high-purity H 2 production with in-situ CO 2 capture …

Creating a new chemical ecosystem based on platform chemicals derived from waste
biomass has significant challenges: catalysts need to be able to convert these highly …

Cu-based catalysts are commonly applied in low-temperature water gas shift (WGS)
reactions, owing to their low cost and high catalytic activity. The influence of different Cu …

Water‐gas shift (WGS) reaction offers a dominating path to hydrogen generation from fossil
fuel, in which heterogeneous metal catalysts play a crucial part in this course. This review …

Methane steam reforming (MSR) is an assuring reaction using steam to produce H 2 as
clean energy over a nicκel-based catalyst. We synthesized mesoporous monometallic …

The mechanistic analysis in heterogeneous catalysis is based on listing all elementary steps
and evaluating explicitly their energies. To this end, computational models based on Density …

Understanding the mechanisms of CO 2 hydrogenation on a specific catalyst is of profound
significance for developing the high-efficient catalytic materials. Herein, first-principles …

The Cu/zinc oxide (ZnO)/Al2O3 catalyst is highly favored in the hydrogenation of dimethyl
maleate (HDMM) to coproduction of 1, 4-butanediol (BDO), γ-butyrolactone (GBL), and …

CO2 hydrogenation over Rh catalysts comprises multiple reaction pathways, presenting a
wide range of possible intermediates and end products, with selectivity toward either CO or …