Design strategies for markedly enhancing energy efficiency in the electrocatalytic CO 2 reduction reaction
The electrocatalytic CO2 reduction reaction (CO2RR) offers a promising approach to
ameliorate global warming and the energy crisis. On the route to deploying this technology …
ameliorate global warming and the energy crisis. On the route to deploying this technology …
Towards the development of the emerging process of CO 2 heterogenous hydrogenation into high-value unsaturated heavy hydrocarbons
The emerging process of CO2 hydrogenation through heterogenous catalysis into important
bulk chemicals provides an alternative strategy for sustainable and low-cost production of …
bulk chemicals provides an alternative strategy for sustainable and low-cost production of …
Catalysis in the digital age: Unlocking the power of data with machine learning
The design and discovery of new and improved catalysts are driving forces for accelerating
scientific and technological innovations in the fields of energy conversion, environmental …
scientific and technological innovations in the fields of energy conversion, environmental …
[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 …
Autonomous reaction network exploration in homogeneous and heterogeneous catalysis
Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …
may pave the way to make computational catalysis on a par with experimental research in …
A review on recent advances in the electrochemical reduction of CO 2 to CO with nano-electrocatalysts
The electrochemical reduction (ECR) of CO2 is a powerful strategy to reduce the world's
carbon footprint by converting CO2 to useful products such as CH3OH and CO. Recent …
carbon footprint by converting CO2 to useful products such as CH3OH and CO. Recent …
Supported Molybdenum Carbide Nanoparticles as an Excellent Catalyst for CO2 Hydrogenation
Experiments under controlled conditions show that MoC x nanoclusters supported on an
inert Au (111) support are efficient catalysts for CO2 conversion, although with a prominent …
inert Au (111) support are efficient catalysts for CO2 conversion, although with a prominent …
[HTML][HTML] Effect of the surface termination on the adsorption of flue gas by the titanium carbide MXene
Depending on the synthesis and/or post-treatment method, MXenes become covered by
surface terminations. Here, via calculations based on density functional theory, we …
surface terminations. Here, via calculations based on density functional theory, we …
Molecular Mechanism and Microkinetic Analysis of the Reverse Water Gas Shift Reaction Heterogeneously Catalyzed by the Mo2C MXene
The potential of the Mo2C MXene to catalyze the reverse water gas shift (RWGS) reaction
has been investigated by a combination of density functional theory (DFT)-based …
has been investigated by a combination of density functional theory (DFT)-based …
Ga and Zn increase the oxygen affinity of Cu-based catalysts for the CO x hydrogenation according to ab initio atomistic thermodynamics
The direct hydrogenation of CO or CO2 to methanol, a highly vivid research area in the
context of sustainable development, is typically carried out with Cu-based catalysts. Specific …
context of sustainable development, is typically carried out with Cu-based catalysts. Specific …