A DFT and microkinetic modeling study of pressure effects on electroreduction reduction of CO2 to ethanol
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OpenAlex topics: CO2 Reduction Techniques and Catalysts · Electrocatalysts for Energy Conversion · Electrochemical Analysis and Applications
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References (52)
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1. Carbon dioxide photo/electroreduction with cobalt10.1039/C9TA03892B ↗
2. Electrochemical CO2 reduction over copper phthalocyanine derived catalysts with enhanced selectivity for multicarbon products10.1021/acscatal.3c01439 ↗
3. Study on design and calculation method of borehole heat exchangers based on seasonal patterns of groundwater10.1016/j.renene.2023.119711 ↗
4. From single crystal to single atom catalysts: structural factors influencing the performance of metal catalysts for CO2 electroreduction10.1021/acscatal.2c03842 ↗
5. Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes10.1039/c3ee41272e ↗
6. Electrocatalytic reduction of CO2 to ethylene and ethanol through hydrogen-assisted C-C coupling over fluorine-modified copper10.1038/s41929-020-0450-0 ↗
7. Importance of Ag–Cu biphasic boundaries for selective electrochemical reduction of CO2 to ethanol10.1021/acscatal.7b02822 ↗
8. Promoting electrocatalytic CO(2) reduction to formate via sulfur-boosting water activation on indium surfaces10.1038/s41467-019-08805-x ↗
9. Tunable CO(2) electroreduction to ethanol and ethylene with controllable interfacial wettability10.1038/s41467-023-39351-2 ↗
10. Boosting electrocatalytic CO(2)-to-ethanol production via asymmetric C-C coupling10.1038/s41467-022-31427-9 ↗
11. Operando constructing Cu/Cu2O electrocatalysts for efficient CO2 electroreduction to ethanol: CO2-assisted structural evolution of octahedral Cu2O by operando CV activation10.1021/acscatal.2c03833 ↗
12. Optimizing Cu+-Cu0 synergy by operando tracking of Cu2O nanocatalysts during the electrochemical CO2 reduction reaction10.1016/j.nanoen.2023.108920 ↗
13. Mechanistic understanding of the electrocatalytic CO2 reduction reaction – New developments based on advanced instrumental techniques10.1016/j.nantod.2019.100835 ↗
14. Cooperative CO2-to-ethanol conversion via enriched intermediates at molecule–metal catalyst interfaces10.1038/s41929-019-0383-7 ↗
15. Pressure dependence in aqueous-based electrochemical CO2 reduction10.1038/s41467-023-38775-0 ↗
16. Modulating local environment for electrocatalytic CO2 reduction to alcohol10.1016/j.nanoen.2024.109656 ↗
17. Combined high alkalinity and pressurization enable efficient CO2 electroreduction to CO10.1039/C8EE01684D ↗
18. Pressure dependence of electrochemical CO2 reduction to ethanol in flow cell10.1016/j.jpowsour.2024.234846 ↗
19. First-principles study of C-C coupling pathways for CO2 electrochemical reduction catalyzed by Cu(110)10.1021/acs.jpcc.0c10736 ↗
20. Identification of possible pathways for C-C bond formation during electrochemical reduction of CO2: new theoretical insights from an improved electrochemical model10.1021/acs.jpclett.6b00358 ↗
21. Hierarchical Ag-Cu interfaces promote C-C coupling in tandem CO2 electroreduction10.1016/j.apcatb.2022.122310 ↗
22. Understanding the effect of *CO coverage on C-C coupling toward CO2 electroreduction10.1021/acs.nanolett.2c00945 ↗
23. Electrochemical reduction of CO2 using copper single-crystal surfaces: effects of CO* coverage on the selective formation of ethylene10.1021/acscatal.6b03147 ↗
24. Effects of *CO coverage on selective electrocatalytic reduction of CO2 to ethylene over Cu2O with undercoordinated Cu sites10.1021/acs.jpcc.2c06898 ↗
25. Trends in the catalytic activity of hydrogen evolution during CO2 electroreduction on transition metals10.1021/acscatal.7b03807 ↗
26. Microkinetic modeling in electrocatalysis: Applications, limitations, and recommendations for reliable mechanistic insights10.1016/j.jcat.2021.08.043 ↗
27. Origin of CO2 as the main carbon source in syngas to methanol process over Cu: theoretical evidence from a combined DFT and microkinetic modeling study10.1039/D0CY00602E ↗
28. Modeling the effect of surface CO coverage on the electrocatalytic reduction of CO2 to CO on Pd surfaces10.1039/C8CP07427E ↗
29. Enhanced activity and selectivity for electrochemical CO2 reduction through water activation by oxophilic metal deposited on Ag10.1021/acsaem.3c00530 ↗
30. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
31. Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO210.1073/pnas.1702405114 ↗
32. Implicit self-consistent electrolyte model in plane-wave density functional theory10.1063/1.5132354 ↗
33. Origin of the overpotential for oxygen reduction at a fuel-cell cathode10.1021/jp047349j ↗
34. CatMAP: A software package for descriptor-based microkinetic mapping of catalytic trends10.1007/s10562-015-1495-6 ↗
35. Trends in oxygenate/hydrocarbon selectivity for electrochemical CO(2) reduction to C2 products10.1038/s41467-022-29140-8 ↗
36. Mechanism and micro kinetic model for electroreduction of CO2 on Pd/C: The role of different palladium hydride phases10.1021/acscatal.1c01325 ↗
37. Understanding trends in the electrocatalytic activity of metals and enzymes for CO2 reduction to CO10.1021/jz3021155 ↗
38. Mechanism of methanol synthesis from CO2 hydrogenation over Pt8/In2O3 catalysts: A combined study on density functional theory and microkinetic modeling10.1021/acs.jpcc.1c08098 ↗
39. Facet dependence of CO2 reduction paths on Cu electrodes10.1021/acscatal.5b01967 ↗
40. Selectivity of CO2 reduction on copper electrodes: The role of the kinetics of elementary steps10.1002/anie.201208320 ↗
41. Electrocatalytic reduction of CO(2) to ethanol at close to theoretical potential via engineering abundant electron-donating Cu species10.1002/anie.202205909 ↗
42. Confined interface engineering of self-supported Cu@N-doped graphene for electrocatalytic CO2 reduction with enhanced selectivity towards ethanol10.1007/s12274-022-4698-3 ↗
43. Mechanism of CO2 reduction at copper surfaces: Pathways to C2 products10.1021/acscatal.7b03477 ↗
44. Dongyang Xu, P. Wua, B. Yang, Single atom Bi decorated copper alloy enables C-C coupling for electrocatalytic eeduction of CO2 into C2+ products. Catal. Sci. Technol. (2020) 3346. 10.21203/rs.3.rs-2298906/v1.
45. Constructing a square-like copper cluster to boost C-C coupling for CO2 electroreduction to ethylene10.1039/D3TA03630H ↗
46. Density functional theory calculations on electrocatalytic CO2 hydrogenation to C2-based products over Cu(100) nanocubes10.1021/acsanm.1c02478 ↗
47. Adjacent copper single atoms promote C-C coupling in electrochemical CO2 reduction for the efficient conversion of ethanol10.1021/jacs.3c04612 ↗
48. Constraining CO coverage on copper promotes high-efficiency ethylene electroproduction10.1038/s41929-019-0380-x ↗
49. Spectroscopic observation of a hydrogenated CO dimer intermediate during CO reduction on Cu(100) electrodes10.1002/anie.201700580 ↗
50. Sustainedly high-rate electroreduction of CO2 to multi-carbon products on nickel oxygenate/Copper interfacial catalysts10.1002/aenm.202400827 ↗
51. Sub-1 nm Cu2O nanosheets for the electrochemical CO2 reduction and valence state–activity relationship10.1021/jacs.3c08312 ↗
52. Role of surface species interactions in identifying the reaction mechanism of methanol synthesis from CO2 hydrogenation over intermetallic PdIn(310) steps10.1021/acs.jpcc.9b01847 ↗