Unconventional lacustrine shale formations are characterized by strong heterogeneity and
intensive lithological variations in the vertical direction. Nevertheless, most studies focused …

Cu-based materials are the most commonly used electrocatalysts for CO 2 reduction to
ethylene. The selectivity of copper-based catalysts is affected by many complicated and …

Nanoalloys have been investigated for a wide range of applications, however, our atomistic
understanding of the physical-chemistry properties is still far from complete as quantum-size …

Here, we report a theoretical investigation, based on density functional theory calculations,
into the role of the occupation d-states on the adsorption properties of CH4, CO, H2 and …

Enhancing the efficiency of methane dehydrogenation through chemical modification of
electrocatalytic iron surfaces with impurities that resemble cast iron properties is …

Catalytic combustion of methane is an efficient and environment-friendly combustion method
that can effectively reduce air pollutant emissions. To uncover the reaction mechanism of …

Converting methane into high-value-added chemicals is crucial for addressing the energy
transition, where novel processes and catalysts are required to improve the selective …

The size-dependence of methane direct oxidation to methanol over Rh n/ZrO 2-x (1 0 1)(n=
1, 4, 10) was studied by density functional theoretical (DFT) calculations. We envisioned …

Experimental improvement on the suppression of coke deposition remains a substantial
challenge in iron-catalyzed Fischer-Tropsch Synthesis. Here, we performed a thorough …

We report a theoretical investigation of the activation and dehydrogenation of CH4 on a
(CeO2) 10 cluster based on density functional theory calculations combined with the unity …