A practical guide to surface kinetic Monte Carlo simulations
M Andersen, C Panosetti, K Reuter - Frontiers in chemistry, 2019 - frontiersin.org
This review article is intended as a practical guide for newcomers to the field of kinetic Monte
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …
Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?
As we are in the midst of a climate crisis, there is an urgent need to transition to the
sustainable production of fuels and chemicals. A promising strategy towards this transition is …
sustainable production of fuels and chemicals. A promising strategy towards this transition is …
Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidation
Ammonia is a critical component in fertilizers, pharmaceuticals, and fine chemicals and is an
ideal, carbon-free fuel. Recently, lithium-mediated nitrogen reduction has proven to be a …
ideal, carbon-free fuel. Recently, lithium-mediated nitrogen reduction has proven to be a …
Sulfur vacancy-rich MoS2 as a catalyst for the hydrogenation of CO2 to methanol
The low-temperature hydrogenation of CO2 to methanol is of great significance for the
recycling of this greenhouse gas to valuable products, however, it remains a great challenge …
recycling of this greenhouse gas to valuable products, however, it remains a great challenge …
Unified mechanistic understanding of CO2 reduction to CO on transition metal and single atom catalysts
CO is the simplest product from CO2 electroreduction (CO2R), but the identity and nature of
its rate-limiting step remain controversial. Here we investigate the activity of transition metals …
its rate-limiting step remain controversial. Here we investigate the activity of transition metals …
Transformation of the active moiety in phosphorus-doped fe–n–c for highly efficient oxygen reduction reaction
Iron-and nitrogen-doped carbon (Fe–N–C) materials have been suggested as the most
promising replacement for Pt-based catalysts in the oxygen reduction reaction (ORR) owing …
promising replacement for Pt-based catalysts in the oxygen reduction reaction (ORR) owing …
Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism
The current industrial ammonia synthesis relies on Haber–Bosch process that is initiated by
the dissociative mechanism, in which the adsorbed N2 dissociates directly, and thus is …
the dissociative mechanism, in which the adsorbed N2 dissociates directly, and thus is …
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
We present a microkinetic model for CO (2) reduction (CO (2) R) on Cu (211) towards C2
products, based on energetics estimated from an explicit solvent model. We show that the …
products, based on energetics estimated from an explicit solvent model. We show that the …
Toward Sabatier optimal for ammonia synthesis with paramagnetic phase of ferromagnetic transition metal catalysts
The Sabatier principle defines the essential criteria for being an ideal catalyst in
heterogeneous catalysis, while approaching the Sabatier optimal is a major pursuit in …
heterogeneous catalysis, while approaching the Sabatier optimal is a major pursuit in …
Trends in oxygenate/hydrocarbon selectivity for electrochemical CO(2) reduction to C2 products
HJ Peng, MT Tang, J Halldin Stenlid, X Liu… - Nature …, 2022 - nature.com
The electrochemical conversion of carbon di-/monoxide into commodity chemicals paves a
way towards a sustainable society but it also presents one of the great challenges in …
way towards a sustainable society but it also presents one of the great challenges in …