We have located links that may give you full text access.
Comprehensive Density Functional and Kinetic Monte Carlo Study of CO 2 Hydrogenation on a Well-Defined Ni/CeO 2 Model Catalyst: Role of Eley-Rideal Reactions.
ACS Catalysis 2024 Februrary 17
A detailed multiscale study of the mechanism of CO2 hydrogenation on a well-defined Ni/CeO2 model catalyst is reported that couples periodic density functional theory (DFT) calculations with kinetic Monte Carlo (kMC) simulations. The study includes an analysis of the role of Eley-Rideal elementary steps for the water formation step, which are usually neglected on the overall picture of the mechanism, catalytic activity, and selectivity. The DFT calculations for the chosen model consisting of a Ni4 cluster supported on CeO2 (111) show large enough adsorption energies along with low energy barriers that suggest this catalyst to be a good option for high selective CO2 methanation. The kMC simulations results show a synergic effect between the two 3-fold hollow sites of the supported Ni4 cluster with some elementary reactions dominant in one site, while other reactions prefer the another, nearly equivalent site. This effect is even more evident for the simulations explicitly including Eley-Rideal steps. The kMC simulations reveal that CO is formed via the dissociative pathway of the reverse water-gas shift reaction, while methane is formed via a CO2 → CO → HCO → CH → CH2 → CH3 → CH4 mechanism. Overall, our results show the importance of including the Eley-Rideal reactions and point to small Ni clusters supported on the CeO2 (111) surface as potential good catalysts for high selective CO2 methanation under mild conditions, while very active and selective toward CO formation at higher temperatures.
Full text links
Related Resources
Trending Papers
Consensus Statement on Vitamin D Status Assessment and Supplementation: Whys, Whens, and Hows.Endocrine Reviews 2024 April 28
The Tricuspid Valve: A Review of Pathology, Imaging, and Current Treatment Options: A Scientific Statement From the American Heart Association.Circulation 2024 April 26
Intravenous infusion of dexmedetomidine during the surgery to prevent postoperative delirium and postoperative cognitive dysfunction undergoing non-cardiac surgery: a meta-analysis of randomized controlled trials.European Journal of Medical Research 2024 April 19
Interstitial Lung Disease: A Review.JAMA 2024 April 23
Ventilator Waveforms May Give Clues to Expiratory Muscle Activity.American Journal of Respiratory and Critical Care Medicine 2024 April 25
Acute Kidney Injury and Electrolyte Imbalances Caused by Dapagliflozin Short-Term Use.Pharmaceuticals 2024 March 27
Systemic lupus erythematosus.Lancet 2024 April 18
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app