journal article·2025-05

CO2 hydrogenation over defect hexagonal boron nitride: Insight into mechanism and defect dependence from first-principles calculations

Tairen Long, Yue Zhang, Zexing Cao

Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Graphene research and applications · Catalytic Processes in Materials Science · Membrane Separation and Gas Transport

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (65)

Show source-provided references
1. Recent Advances in Carbon Dioxide Hydrogenation to Methanol via Heterogeneous Catalysis10.1021/acs.chemrev.9b00723 ↗
2. Emerging trends in porous materials for CO2 capture and conversion10.1039/D0CS00075B ↗
3. Metal Variance in Multivariate Metal–Organic Frameworks for Boosting Catalytic Conversion of CO210.1021/jacs.4c04556 ↗
4. A critical review on deployment planning and risk analysis of carbon capture, utilization, and storage (CCUS) toward carbon neutrality10.1016/j.rser.2022.112537 ↗
5. Challenges in the Greener Production of Formates/Formic Acid, Methanol, and DME by Heterogeneously Catalyzed CO2 Hydrogenation Processes10.1021/acs.chemrev.6b00816 ↗
6. Unraveling the Catalytic Performance of the Nonprecious Metal Single-Atom-Embedded Graphitic s-Triazine-Based C3N4 for CO2 Hydrogenation10.1021/acsami.2c09813 ↗
7. Rational Design of Main Group Metal-Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for CO2 Hydrogenation to Formic Acid10.1021/acsami.1c20230 ↗
8. Tuning the electronic structure of GaN monolayer by the single-atom promotor for hydrogenation of CO210.1016/j.apsusc.2024.159855 ↗
9. Thermochemical CO2 Reduction to Methanol over Metal-Based Single-Atom Catalysts (SACs): Outlook and Challenges for Developments10.1021/jacs.4c08523 ↗
10. Highlights and challenges in the selective reduction of carbon dioxide to methanol10.1038/s41570-021-00289-y ↗
11. Engineering the Cu/Mo2CTx (MXene) interface to drive CO2 hydrogenation to methanol10.1038/s41929-021-00684-0 ↗
12. A dual-site Cu-ZnO/Cu@Si catalyst boosts CO2 hydrogenation to CH3OH
13. Hydroxyl-mediated ethanol selectivity of CO2 hydrogenation10.1039/C8SC05608K ↗
14. Water-Enhanced Synthesis of Higher Alcohols from CO2 Hydrogenation over a Pt/Co3O4 Catalyst under Milder Conditions10.1002/anie.201507585 ↗
15. Y. Lou, F. jiang, W. Zhu, L. Wang, T. Yao, S. Wang, B. Yang, B. Yang, Y. Zhu, X. Liu, CeO2 supported Pd dimers boosting CO2 hydrogenation to ethanol, Appl. Catal. B: Environ., 291 (2021) 120122.10.1016/j.apcatb.2021.120122 ↗
16. Surface intermediates steer the pathways of CO2 hydrogenation on Pt/γ-Al2O3: Importance of the metal-support interface10.1016/j.jcat.2023.05.028 ↗
17. Unravelling the New Roles of Na and Mn Promoter in CO2 Hydrogenation over Fe3O4-Based Catalysts for Enhanced Selectivity to Light α-Olefins10.1002/cctc.201800782 ↗
18. An Overview on Dynamic Phase Transformation and Surface Reconstruction of Iron Catalysts for Catalytic Hydrogenation of COx for Hydrocarbons10.1021/acscatal.3c05854 ↗
19. Depth resolving of Fe 2p core-level photoemission during the CO2 hydrogenation reaction by lab-based soft and hard X-ray photoelectron spectroscopy10.1016/j.apsusc.2024.160743 ↗
20. Selective Hydrogenation of CO2 to Ethanol over Cobalt Catalysts10.1002/anie.201800729 ↗
21. Toward Carbon Monoxide Methanation at Mild Conditions on Dual-Site Catalysts10.1021/jacs.3c02180 ↗
22. Pore size effects on physicochemical properties of Fe-Co/K-Al2O3 catalysts and their catalytic activity in CO2 hydrogenation to light olefins10.1016/j.apsusc.2019.03.331 ↗
23. The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts10.1126/science.1219831 ↗
24. The role of Cu1–O3 species in single-atom Cu/ZrO2 catalyst for CO2 hydrogenation10.1038/s41929-022-00840-0 ↗
25. Mechanistic insight into the catalytically active phase of CO2 hydrogenation on Cu/ZnO catalyst10.1016/j.apsusc.2020.146481 ↗
26. Direct Transformation of Hexagonal Boron Nitride to Denser Forms10.1063/1.1733815 ↗
27. Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers10.1021/nl1022139 ↗
28. Recent advances in structural engineering of 2D hexagonal boron nitride electrocatalysts10.1016/j.nanoen.2021.106661 ↗
29. Photonics with hexagonal boron nitride10.1038/s41578-019-0124-1 ↗
30. Miracle in “White”:Hexagonal Boron Nitride
31. Edge-hydroxylated Boron Nitride for Oxidative Dehydrogenation of Propane to Propylene10.1002/cctc.201700004 ↗
32. Nanorice-like Structure of Carbon-Doped Hexagonal Boron Nitride as an Efficient Metal-Free Catalyst for Oxygen Electroreduction, ACS Sustain
33. Functionalised hexagonal boron nitride for energy conversion and storage10.1039/D0TA05008C ↗
34. Taming interfacial electronic properties of platinum nanoparticles on vacancy-abundant boron nitride nanosheets for enhanced catalysis10.1038/ncomms15291 ↗
35. Carbon-doped BN nanosheets for metal-free photoredox catalysis10.1038/ncomms8698 ↗
36. Band Gap Engineering of Boron Nitride by Graphene and Its Application as Positive Electrode Material in Asymmetric Supercapacitor Device10.1021/acsami.5b03562 ↗
37. Nanoscale Sculpting of Hexagonal Boron Nitride with an Electron Beam10.1021/acs.jpcc.4c02038 ↗
38. Enhanced Activation of CO2 on h-BN Nanosheets via Forming a Donor–Acceptor Heterostructure with 2D M2X Electrenes10.1021/acs.jpcc.1c05967 ↗
39. Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-ray Raman Spectroscopy10.1021/jacs.3c08679 ↗
40. Reversed Charge Transfer Enables Dual Active Sites on Ir/hBN for Synergistic N2O Valorization and Propane Selective Oxidation10.1021/acscatal.4c03697 ↗
41. Graphene/Hexagonal Boron Nitride Heterostructures for O2 Activation and CO Oxidation: Metal-Free Catalysts by Design10.1021/acs.jpclett.3c03383 ↗
42. A DFT study of CO2 electroreduction catalyzed by hexagonal boron-nitride nanosheets with vacancy defects10.1039/D3CP06186H ↗
43. Low temperature activation of inert hexagonal boron nitride for metal deposition and single atom catalysis10.1016/j.mattod.2021.09.017 ↗
44. Exploring and Elucidating the CO2 Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (VN) Hexagonal Boron Nitride10.1021/acs.energyfuels.4c02168 ↗
45. Atomic Ru Immobilized on Porous h-BN through Simple Vacuum Filtration for Highly Active and Selective CO2 Methanation10.1021/acscatal.9b02197 ↗
46. Layered Ferrihydrite and BN Nanoparticle Heterostructures Doped with Ag for CO2 Hydrogenation10.1021/acsanm.4c00718 ↗
47. A.S. Konopatsky, K.L. Firestein, N.D. Evdokimenko, A.L. Kustov, V.S. Baidyshev, I.y.V. Chepkasov, Z.I. Popov, A.T. Matveev, I.V. Shetinin, D.V. Leybo, I.N. Volkov, A.M. Kovalskii, D. Golberg, D.V. Shtansky, Microstructure and catalytic properties of Fe3O4/BN, Fe3O4(Pt)/BN, and FePt/BN heterogeneous nanomaterials in CO2 hydrogenation reaction: Experimental and theoretical insights, J. Catal., 402 (2021) 130-142.10.1016/j.jcat.2021.08.026 ↗
48. Hexagonal BN- and BNO-supported Au and Pt nanocatalysts in carbon monoxide oxidation and carbon dioxide hydrogenation reactions10.1016/j.apcatb.2021.120891 ↗
49. Ball-Milled Processed, Selective Fe/h-BN Nanocatalysts for CO2 Hydrogenation10.1021/acsanm.2c03540 ↗
50. Iron phthalocyanine derived Fe1/h-BN single atom catalysts for CO2 hydrogenation10.1039/D3TA00356F ↗
51. Mechanically Enhanced Catalytic Reduction of Carbon Dioxide over Defect Hexagonal Boron Nitride10.1021/acssuschemeng.0c06172 ↗
52. Point defects in two-dimensional hexagonal boron nitride: A perspective
53. Formation and Dynamics of Electron-Irradiation-Induced Defects in Hexagonal Boron Nitride at Elevated Temperatures10.1021/acs.nanolett.6b03442 ↗
54. Photoluminescence Upconversion by Defects in Hexagonal Boron Nitride10.1021/acs.nanolett.8b02804 ↗
55. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
56. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
57. Generalized Gradient Approximation Made Simple10.1103/PhysRevLett.77.3865 ↗
58. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
59. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
60. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points10.1063/1.1323224 ↗
61. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives10.1063/1.480097 ↗
62. A unified formulation of the constant temperature molecular dynamics methods10.1063/1.447334 ↗
63. Canonical dynamics: Equilibrium phase-space distributions10.1103/PhysRevA.31.1695 ↗
64. VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code10.1016/j.cpc.2021.108033 ↗
65. Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal10.1038/nmat1134 ↗