[HTML][HTML] Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
M Pineda, M Stamatakis - The Journal of Chemical Physics, 2022 - pubs.aip.org
Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …
calculations are rapidly becoming the gold-standard computational framework for bridging …
Experimental evidence of distinct sites for CO2-to-CO and CO conversion on Cu in the electrochemical CO2 reduction reaction
The electrochemical CO2 reduction reaction on Cu is widely believed to occur via two
consecutive and orthogonal reaction steps, that is, CO2-to-CO and CO-to-C2+, on the same …
consecutive and orthogonal reaction steps, that is, CO2-to-CO and CO-to-C2+, on the same …
Multiscale Modeling of CO2 Electrochemical Reduction on Copper Electrocatalysts: A Review of Advancements, Challenges, and Future Directions
Although CO2 contributes significantly to global warming, it also offers potential as a raw
material for the production of hydrocarbons such as CH4, C2H4 and CH3OH …
material for the production of hydrocarbons such as CH4, C2H4 and CH3OH …
Challenges in the modeling of elementary steps in electrocatalysis
A Groß - Current Opinion in Electrochemistry, 2023 - Elsevier
The full understanding of electrocatalytic reactions requires a complete knowledge of the
elementary steps occurring in these reactions together with the corresponding rate constants …
elementary steps occurring in these reactions together with the corresponding rate constants …
CO Hydrogenation Promoted by Oxygen Atoms Adsorbed onto Cu (100)
The electrochemical CO2 reduction reaction (CO2RR) on Cu-based catalysts is a promising
method for converting anthropogenic CO2 to valuable chemical feedstocks and fuels …
method for converting anthropogenic CO2 to valuable chemical feedstocks and fuels …
Importance of Site Diversity and Connectivity in Electrochemical CO Reduction on Cu
Electrochemical CO2 reduction on Cu is a promising approach to produce value-added
chemicals using renewable feedstocks, yet various Cu preparations have led to differences …
chemicals using renewable feedstocks, yet various Cu preparations have led to differences …
Understanding the Unique Reactivity of Cu for Electrochemical CO2 Reduction with a 3-Site Model
Cu-based catalysts for the electrochemical reduction of CO2 and CO exhibit a perplexingly
unique reactivity toward multicarbon based products compared to other studied …
unique reactivity toward multicarbon based products compared to other studied …
Advancing electrochemical N2 reduction: interfacial electrolyte effects and operando computational approaches
The electrochemical N2 reduction reaction (eNRR) is a promising pathway for clean and
sustainable production of ammonia, a compound essential for global industry. The …
sustainable production of ammonia, a compound essential for global industry. The …
[HTML][HTML] Operando NMR methods for studying electrocatalysis
The combination of electrochemical measurements with spectroscopic characterizations
provides valuable insights into reaction mechanisms. Nuclear magnetic resonance (NMR) …
provides valuable insights into reaction mechanisms. Nuclear magnetic resonance (NMR) …
Microkinetic studies for mechanism interpretation in electrocatalytic CO and CO 2 reduction: current and perspective
X Lu, K Obata, K Takanabe - EES Catalysis, 2023 - pubs.rsc.org
Microkinetic analysis can establish the relationship between the atomic-level reaction
mechanism and macroscopic observables, such as reaction rates, product selectivity, Tafel …
mechanism and macroscopic observables, such as reaction rates, product selectivity, Tafel …