Charge-regulated CO2 capture capacity of metal atom embedded graphyne: A first-principles study
Source abstract
Abstract
Abstract There are increasing concerns about the environmental impact of rising atmospheric carbon dioxide (CO2) concentrations, thus it is necessary to develop new materials and technologies for efficient CO2 capture and conversion. In this work, we investigated CO2 capture on different metal embedded graphynes (M-GYs) under different charge states via density functional theory (DFT) calculations. It was found that the neutral Ti, V, Cr and Mn embedded GYs could effectively capture CO2 molecules, and the adsorption energy of CO2 was dramatically enhanced on negatively charged M-GYs. The process of CO2 capture/release on Fe or Co embedded GY occurs spontaneously once extra electrons are introduced/removed. Therefore, Fe- and Co-GYs are promising materials for reversible efficient CO2 storage. Ti-GY has the largest CO2 adsorption capacity. By comparing the adsorption of CO2 by non-noble metals and noble metals, it is found that non-noble metals are more conducive to large-scale practical application for CO2 capture due to their high sensitivity to CO2 and low cost. This investigation provides valuable information for designing reusable CO2 storage materials.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Carbon Dioxide Capture Technologies · Membrane Separation and Gas Transport · CO2 Reduction Techniques and Catalysts
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (69)
Show source-provided references
1. Novel BP/BiOBr S-scheme nano-heterojunction for enhanced visible-light photocatalytic tetracycline removal and oxygen evolution activity
2. Progress in catalyst exploration for heterogeneous CO2 reduction and utilization: a critical review10.1039/C7TA07290B ↗
3. Recent advances in solid sorbents for CO2 capture and new development trends10.1039/C4EE01647E ↗
4. Review of solutions to global warming, air pollution, and energy security10.1039/B809990C ↗
5. A search for selectivity to enable CO2 capture with porous adsorbents10.1039/C7EE02110K ↗
6. Learning through a portfolio of carbon capture and storage demonstration projects10.1038/nenergy.2015.11 ↗
7. Pollution to solution: capture and sequestration of carbon dioxide (CO2) and its utilization as a renewable energy source for a sustainable future10.1016/j.rser.2017.01.011 ↗
8. Charge-modulated CO2 capture of C3N nanosheet: Insights from DFT calculations10.1016/j.cej.2017.12.113 ↗
9. Electrocatalytic conversion of carbon dioxide to methane and methanol on transition metal surfaces10.1021/ja505791r ↗
10. Electrocatalytic CO2 reduction with a homogeneous catalyst in ionic liquid: high catalytic activity at low overpotential10.1021/jz500759x ↗
11. CO2 electroreduction performance of transition metal dimers supported on graphene: a theoretical study10.1021/acscatal.5b01165 ↗
12. Catalysts and reaction pathways for the electrochemical reduction of carbon dioxide10.1021/acs.jpclett.5b01559 ↗
13. Progress in carbon dioxide separation and capture: a review
14. Amine Scrubbing for CO2 Capture10.1126/science.1176731 ↗
15. Carbon capture and storage: how green can black be?10.1126/science.1172246 ↗
16. Activated carbon (type Maxsorb-III) and MIL-101(Cr) metal organic framework based composite adsorbent for higher CH4 storage and CO2 capture10.1016/j.cej.2017.10.080 ↗
17. Thermodynamics and regeneration studies of CO2 adsorption on multiwalled carbon nanotubes10.1016/j.ces.2009.10.005 ↗
18. Capture of CO2 from flue gas via multiwalled carbon nanotubes10.1016/j.scitotenv.2009.01.007 ↗
19. Reactivity of CaO derived from nano-sized CaCO3 particles through multiple CO2 capture-and-release cycles10.1016/j.ces.2008.10.021 ↗
20. Recent advances and progress in the development of graphene-based adsorbents for CO2 capture10.1039/C5TA04822B ↗
21. Enhanced competitive adsorption of CO2 and H2 on graphyne: a density functional theory study10.1063/1.5006839 ↗
22. Understanding of electrochemical mechanisms for CO2 capture and conversion into hydrocarbon fuels in transition-metal carbides (MXenes)10.1021/acsnano.7b03738 ↗
23. Highly dispersive and stable Fe3+ active sites on 2D graphitic carbon nitride nanosheets for efficient visible-light photocatalytic nitrogen fixation10.1039/C9TA09201C ↗
24. The growth pattern of Ptn (n = 1–6) clusters on pentagonal B2C monolayer support: a computational study
25. Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization10.1039/C9CP05638F ↗
26. The crucial role of strained ring in enhancing the hydrogen evolution catalytic activity for the 2D carbon allotropes: a high-throughput first-principles investigation, 2D
27. Enhanced N-doped porous carbon derived from KOH-activated waste wool: a promising material for selective adsorption of CO2/CH4 and CH4/N210.3390/nano9020266 ↗
28. A first-principles study on the interaction of biogas with noble metal (Rh, Pt, Pd) decorated nitrogen doped graphene as a gas sensor: a DFT study10.1016/j.apsusc.2017.11.146 ↗
29. Rapid synthesis of nitrogen-doped porous carbon monolith for CO2 capture10.1002/adma.200903765 ↗
30. 3d transition metal embedded C2N monolayers as promising single-atom catalysts: a first-principles study10.1016/j.carbon.2016.04.059 ↗
31. Defect-assisted surface modification enhances the visible light photocatalytic performance of g-C3N4@C-TiO2 direct Z-scheme heterojunctions10.1016/S1872-2067(18)63183-3 ↗
32. Structure-property predictions for new planar forms of carbon: Layered phases containing sp2 and sp atoms10.1063/1.453405 ↗
33. First-principles study of structural, elastic and electronic properties of α-, β- and γ-graphyne10.1016/j.carbon.2015.10.043 ↗
34. Study of electronic structure, thermal conductivity, elastic and optical properties of α, β, γ-graphyne10.3390/ma11020188 ↗
35. A comparative study of the reversible hydrogen storage behavior in several metal decorated graphyne10.1016/j.ijhydene.2013.01.064 ↗
36. Magnetic properties of single transition-metal atom absorbed graphdiyne and graphyne sheet from DFT+U calculations10.1021/jp307408u ↗
37. Electronic structure calculations of hydrogen storage in lithium-decorated metal–graphyne framework10.1021/acsami.7b09893 ↗
38. Transition metal decorated graphyne: an efficient catalyst for oxygen reduction reaction10.1021/jp407007n ↗
39. The first-principle study on the performance of biaxial strained graphdiyne as the Li-ion battery anode10.1016/j.apsusc.2019.143723 ↗
40. Graphyne as a promising substrate for the noble-metal single-atom catalysts10.1016/j.carbon.2015.09.008 ↗
41. Substrate-mediated single-atom isolation: dispersion of Ni and La on γ-graphyne10.1007/s00214-017-2117-8 ↗
42. Layered graphene–hexagonal BN nanocomposites: experimentally feasible approach to charge-induced switchable CO2 capture10.1002/cssc.201500026 ↗
43. Charge-controlled switchable CO2 capture on boron nitride nanomaterials10.1021/ja400243r ↗
44. Overcoming old scaling relations and establishing new correlations in catalytic surface chemistry: combined effect of charging and doping10.1021/acs.jpcc.9b01216 ↗
45. Electro-oxidized epitaxial graphene channel field-effect transistors with single-walled carbon nanotube thin film gate electrode10.1021/ja101706j ↗
46. Atomistic oxidation mechanism of a carbon nanotube in nitric acid10.1103/PhysRevLett.104.066401 ↗
47. Charged-controlled separation of nitrogen from natural gas using boron nitride fullerene10.1021/jp510387h ↗
48. Me–N–C (Me = Fe, Cu, and Co) nanosheet as a promising charge-controlled CO2 capture material10.1039/C8TA02671H ↗
49. Effect of plasma-induced surface charging on catalytic processes: application to CO2 activation10.1088/1361-6595/aaa868 ↗
50. From molecules to solids with the DMol3 approach10.1063/1.1316015 ↗
51. An all-electron numerical method for solving the local density functional for polyatomic molecules10.1063/1.458452 ↗
52. Accurate molecular van der waals interactions from ground-state electron density and free-atom reference data10.1103/PhysRevLett.102.073005 ↗
53. Voronoi deformation density (VDD) charges: assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis10.1002/jcc.10351 ↗
54. Platinum single-atom and cluster catalysis of the hydrogen evolution reaction10.1038/ncomms13638 ↗
55. Single-atom catalysts: a new frontier in heterogeneous catalysis10.1021/ar300361m ↗
56. Interactions of small gold clusters, Aun (n=1–3), with graphyne: theoretical investigation10.1016/j.jmgm.2014.09.004 ↗
57. First-principles study of electrocatalytically reversible CO2 capture on graphene-like C3N10.1002/cphc.201800385 ↗
58. Nitrogen fixation and reduction at boron10.1126/science.aaq1684 ↗
59. Metal-free single atom catalyst for N2 fixation driven by visible light10.1021/jacs.8b07472 ↗
60. Hexagonal boron nitride and graphene in-plane heterostructures: an experimentally feasible approach to charge-induced switchable CO2 capture10.1016/j.chemphys.2016.04.001 ↗
61. The nature of the chemical bond. IV. The energy of single bonds and the relative electronegativity of atoms10.1021/ja01348a011 ↗
62. Efficient light hydrocarbon separation and CO2 capture and conversion in a stable MOF with oxalamide-decorated polar tubes10.1039/C7CC08298C ↗
63. Honeycomb metal-organic framework with lewis acidic and basic bifunctional sites: selective adsorption and CO2 catalytic fixation10.1021/acsami.8b01291 ↗
64. Conductive graphitic carbon nitride as an ideal material for electrocatalytically switchable CO2 capture10.1038/srep17636 ↗
65. Borophene as a promising material for charge-modulated switchable CO2 capture10.1021/acsami.7b03676 ↗
66. Materials design for electrocatalytic carbon capture10.1063/1.4942635 ↗
67. Module configuration in CO2 capture using Pd-based composite membranes10.1016/j.ijhydene.2011.07.109 ↗
68. CO2 capture and separation from N2/CH4 Mixtures by Co@B8/Co@B8– and M@B9/M@B9– (M = Ir, Rh, Ru) clusters: a theoretical study10.1021/jp511669w ↗
69. Bench scale study of electrochemically promoted CO2 capture on Pt/K-βAl2O310.1016/j.electacta.2013.04.146 ↗