Conspectus Microkinetic modeling based on density functional theory (DFT) energies plays
an essential role in heterogeneous catalysis because it reveals the fundamental chemistry …

Developing artificial enzymes with the excellent catalytic performance of natural enzymes
has been a long-standing goal for chemists. Single-atom catalysts with well-defined atomic …

Enhancing the intrinsic activity and space time yield of Cu based heterogeneous methanol
synthesis catalysts through CO2 hydrogenation is one of the major topics in CO2 conversion …

With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs)
for electronic, optoelectronic, and energy storage applications, we present a dataset of …

The active site for electrocatalytic water oxidation on the highly active iron (Fe)-doped β-
nickel oxyhydroxide (β-NiOOH) electrocatalyst is hotly debated. Here we characterize the …

β-Nickel oxyhydroxide (β-NiOOH) is a promising electrocatalyst for the oxygen evolution
reaction (OER), which is the more difficult half-reaction involved in water splitting. In this …

NiOOH is one of the most promising catalysts for electrooxidation of water and organic
molecules. Accompanying the long experimental practice to optimize the catalyst, atomic …

Understanding oxygen redox processes is pivotal for advancing oxygen evolution catalysts,
critical in electrochemical devices for renewable fuel synthesis. Thermodynamic instability of …

Fischer-Tropsch synthesis (FTS) is the key technology of indirect coal liquefaction. Iron-
based catalysts are commonly used. Due to the complexity of phase transition and the …

The recycling of CO 2 back into chemicals via photo-electrochemical cells represents a
viable route to mitigate the global climate crisis of current days. In this paper we focus on the …