Regulation mechanism of wavy β12 borophene-supported dual-atom catalysts on ethanol product
Source abstract
Abstract
Improving CO2RR electrocatalysis is vital for meeting growing energy demands. Dual-atom catalysts (DACs) show promise, with activity tunable via stress-responsive substrates. Highly flexible borophene, exhibiting periodic undulations under stress, emerges as an attractive DAC substrate. Despite potential, wave-like DACs for C2 production remain unexplored due to modeling complexities and unknown intermediates. We present wave-like borophene anchored with Cu atoms, studied via density functional theory, revealing synergistic effects and surface restructuring mechanisms in C2 reactions. Stressing borophene reduces ethanol oxidation overpotential (from 0.66 eV to 0.51 eV) and enhances interfacial interactions. This work highlights the potential of stress-modulated substrates in advancing efficient alcohol conversion strategies, paving the way for the innovative design and optimization of dual-atom catalysts (DACs).
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Catalytic Processes in Materials Science · Advancements in Battery Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (50)
Show source-provided references
1. Dispersed nickel cobalt oxyphosphide nanoparticles confined in multichannel hollow carbon fibers for photocatalytic CO2 reduction10.1002/anie.201909707 ↗
2. Cu-based nanocatalysts for electrochemical reduction of CO210.1016/j.nantod.2018.05.001 ↗
3. Elucidating electrochemical CO2 reduction reaction processes on Cu(hkl) single-crystal surfaces by in situ Raman spectroscopy10.1039/D2EE01334G ↗
4. Recent advances and perspectives of electrochemical CO2 reduction toward C2+ products on Cu-based catalysts10.1007/s41918-022-00171-5 ↗
5. Novel high-entropy perovskite-type symmetrical electrode for efficient and durable carbon dioxide reduction reaction
6. Selectivity map for the late stages of CO and CO2 reduction to C2 species on copper electrodes10.1002/anie.202014060 ↗
7. Mechanistic reaction pathways of enhanced ethylene yields during electroreduction of CO2–CO co-feeds on Cu and Cu-tandem electrocatalysts10.1038/s41565-019-0551-6 ↗
8. Solid Bi2O3-derived nanostructured metallic bismuth with high formate selectivity for the electrocatalytic reduction of CO210.1007/s12613-023-2770-y ↗
9. Electrochemical CO(2) reduction: a classification problem10.1002/cphc.201700736 ↗
10. Stabilizing Cu+ species in Cu2O/CuO catalyst via carbon intermediate confinement for selective CO2RR
11. Bottom-up growth of convex sphere with adjustable Cu(0)/Cu(I) interfaces for effective C2 production from CO2 electroreduction
12. Rational catalyst and electrolyte design for CO2 electroreduction towards multicarbon products10.1038/s41929-019-0235-5 ↗
13. Rational design of nanocatalysts with nonmetal species modification for electrochemical CO2 reduction
14. Metal-free nitrogen-doped mesoporous carbon for electroreduction of CO2 to ethanol10.1002/anie.201706777 ↗
15. Dual atom catalysts for energy and environmental applications10.1002/anie.202305964 ↗
16. Heterogeneous single-atom catalysts for electrochemical CO2 reduction reaction
17. Rare earth modified carbon-based catalysts for oxygen electrode reactions: a machine learning assisted density functional theory investigation10.1016/j.carbon.2024.119045 ↗
18. Machine learning-assisted study of RENxC6–x-doped graphene as potential electrocatalysts for oxygen electrode reactions10.1021/acs.langmuir.4c00803 ↗
19. Recent advances in nanoengineering 2D metal-based materials for electrocatalytic conversion of carbon dioxide into fuels and value-added products10.1016/j.fuel.2023.127873 ↗
20. Structural coherency of graphene on Ir(111)10.1021/nl0728874 ↗
21. Polyphony in B flat10.1038/nchem.2521 ↗
22. Understanding boron through size-selected clusters: structure, chemical bonding, and fluxionality10.1021/ar400310g ↗
23. The B35 cluster with a double-hexagonal vacancy: a new and more flexible structural motif for borophene10.1021/ja507235s ↗
24. Synthesis of borophenes: anisotropic, two-dimensional boron polymorphs10.1126/science.aad1080 ↗
25. Synthesis of bilayer borophene10.1038/s41557-021-00813-z ↗
26. Borophene: two-dimensional boron monolayer: synthesis, properties, and potential applications10.1021/acs.chemrev.1c00233 ↗
27. Borophene as a prototype for synthetic 2D materials development10.1038/s41565-018-0157-4 ↗
28. Theoretical study of β12 borophene supported metal for electrocatalytic CO2 reduction reaction10.1016/j.apsusc.2023.158594 ↗
29. Metal-doped two-dimensional borophene nanosheets for the carbon dioxide electrochemical reduction reaction10.1021/acs.jpcc.0c05998 ↗
30. Multi-doped borophene catalysts with engineered defects for CO2 reduction: a DFT study10.1016/j.jcis.2023.10.052 ↗
31. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
32. DP-GEN: a concurrent learning platform for the generation of reliable deep learning based potential energy models10.1016/j.cpc.2020.107206 ↗
33. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
34. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
35. Effect of the damping function in dispersion corrected density functional theory10.1002/jcc.21759 ↗
36. Borophene: a promising anode material offering high specific capacity and high rate capability for lithium-ion batteries10.1016/j.nanoen.2016.03.013 ↗
37. Intermixing and periodic self-assembly of borophene line defects10.1038/s41563-018-0134-1 ↗
38. Edge-dependent electronic and magnetic characteristics of freestanding β12-borophene nanoribbons
39. Compression-induced crimping of boron nanotubes from borophenes: a DFT study10.1039/D2CP01824A ↗
40. Crystal Orbital Hamilton Population (COHP) analysis as projected from plane-wave basis sets
41. Cu atomic chains supported on β-borophene sheets for effective CO2 electroreduction10.1039/C8NR01855C ↗
42. Cu supported on polymeric carbon nitride for selective CO2 reduction into CH4: a combined kinetics and thermodynamics investigation10.1039/C9TA05112K ↗
43. Activating inert perovskite oxides for CO2 electroreduction via slight Cu2+ doping in B-sites
44. Charting C-C coupling pathways in electrochemical CO(2) reduction on Cu(111) using embedded correlated wavefunction theory10.1073/pnas.2202931119 ↗
45. A Cu2B2 monolayer with planar hypercoordinate motifs: an efficient catalyst for CO electroreduction to ethanol10.1039/D0TA02471F ↗
46. Theoretical analysis of the bonding between CO and positively charged atoms
47. Nitrogen-doped carbon nanosheets with size-defined mesopores as highly efficient metal-free catalyst for the oxygen reduction reaction10.1002/anie.201307319 ↗
48. Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels10.1038/s41560-019-0450-y ↗
49. Theoretical research on efficient electrocatalysis of CO2 reduction reaction by borophene loaded transition metals
50. Reaction mechanism of metal-free borophene catalyst electrochemical reduction of CO210.1016/j.colsurfa.2024.134933 ↗