journal article·2023-06

DFT study of superlight ambient temperature reversible H2 storage media based on Li decorated on new planar BCN

Liang Zhang, Jie Ren, Yan He, Xihao Chen

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OpenAlex topics: Hydrogen Storage and Materials · MXene and MAX Phase Materials · Ammonia Synthesis and Nitrogen Reduction

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References (68)

Show source-provided references
1. A focused review of the hydrogen storage tank embrittlement mechanism process10.1016/j.ijhydene.2022.12.252 ↗
2. Impacts of relative permeability hysteresis, wettability, and injection/withdrawal schemes on underground hydrogen storage in saline aquifers10.1016/j.fuel.2022.126516 ↗
3. Solid state storage of hydrogen and its isotopes: An engineering overview10.1016/j.rser.2014.09.004 ↗
4. Hydrogen storage for fuel cell vehicles10.1016/j.coche.2014.04.004 ↗
5. A first-principle study of calcium-decorated BC2N sheet doped by boron or carbon for high hydrogen storage10.1016/j.ijhydene.2014.04.063 ↗
6. Functionalized graphene materials for hydrogen storage10.1007/s10853-019-04150-y ↗
7. Investigation of graphene-based systems for hydrogen storage10.1016/j.rser.2017.02.052 ↗
8. Assessment of the effect of electrophoretic deposition parameters on hydrogen storage performance of graphene oxide layer applied on nickel foam10.1016/j.ijhydene.2021.10.158 ↗
9. Graphene and carbon structures and nanomaterials for energy storage10.1007/s00339-022-05789-2 ↗
10. Electric field enhanced hydrogen storage on polarizable materials substrates10.1073/pnas.0905571107 ↗
11. Adsorption and desorption behavior of titanium-decorated polycrystalline graphene toward hydrogen storage: a molecular dynamics study10.1007/s00339-021-05194-1 ↗
12. Tin carbide monolayers decorated with alkali metal atoms for hydrogen storage10.1016/j.ijhydene.2021.12.204 ↗
13. Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study
14. A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer10.1016/j.comptc.2021.113578 ↗
15. A potential material for hydrogen storage: a Li decorated graphitic-CN monolayer10.1039/C8CP01145A ↗
16. Computational exploration of magnesium-decorated carbon nitride (g-C3N4) monolayer as advanced energy storage materials10.1016/j.ijhydene.2021.04.049 ↗
17. First-principles study of hydrogen storage on Ti (Sc)-decorated boron-carbon-nitride sheet10.1016/j.apsusc.2012.09.024 ↗
18. Reversible hydrogen storage in metal-decorated honeycomb borophene oxide10.1021/acsami.1c09865 ↗
19. Theoretical prediction of hydrogen storage on Li decorated planar boron sheets10.1016/j.apsusc.2012.05.107 ↗
20. Superalkali NLi4 decorated graphene: A promising hydrogen storage material with high reversible capacity at ambient temperature10.1016/j.ijhydene.2021.04.128 ↗
21. Carbon-tuned bonding method significantly enhanced the hydrogen storage of BN–Li complexes10.1039/c1nr10741k ↗
22. Most effective way to improve the hydrogen storage abilities of Na-decorated BN sheets: applying external biaxial strain and an electric field10.1039/C6CP07433B ↗
23. Interferents for hydrogen storage on a graphene sheet decorated with nickel: A DFT study10.1016/j.ijhydene.2010.12.024 ↗
24. Enhanced hydrogen storage on Li-dispersed carbon nanotubes10.1021/jp8091418 ↗
25. Tuning the metal binding energy and hydrogen storage in alkali metal decorated MOF-5 through boron doping: A theoretical investigation10.1021/jp2035218 ↗
26. A first principles study on boron-doped graphene decorated by Ni-Ti-Mg atoms for enhanced hydrogen storage performance10.1038/srep16797 ↗
27. A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage10.1016/j.carbon.2010.12.023 ↗
28. Synthesis, structure, and properties of boron- and nitrogen-doped graphene10.1002/adma.200901285 ↗
29. Light non-metallic atom (B, N, O and F)-doped graphene: a first-principles study10.1088/0957-4484/21/50/505202 ↗
30. Enhancement in hydrogen storage capacities of light metal functionalized Boron-Graphdiyne nanosheets10.1016/j.carbon.2019.02.085 ↗
31. C3N5: A low bandgap semiconductor containing an Azo-Linked carbon nitride framework for photocatalytic, photovoltaic and adsorbent applications10.1021/jacs.9b00144 ↗
32. High hydrogen storage ability of a decorated g-C3N4 monolayer decorated with both Mg and Li: A density functional theory (DFT) study10.1016/j.ijhydene.2022.06.175 ↗
33. Advances in carbon nitride-based materials and their electrocatalytic applications10.1021/acscatal.1c05728 ↗
34. Ultra-high capacity hydrogen storage in a Li decorated two-dimensional C2N layer10.1039/C6TA08924K ↗
35. Computational evaluation of Al-decorated g-CN nanostructures as high-performance hydrogen-storage media
36. Binary and ternary atomic layers built from carbon, boron, and nitrogen10.1002/adma.201201792 ↗
37. Two predicted two-dimensional BCN structures: A first-principles study10.1016/j.physe.2020.114413 ↗
38. Towards a new packing pattern of Li adsorption in two-dimensional pentagonal BCN10.1039/D2CP00280A ↗
39. A new BCN compound with monoclinic symmetry: First-principle calculations
40. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
41. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
42. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
43. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
44. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
45. Improved grid-based algorithm for Bader charge allocation10.1002/jcc.20575 ↗
46. A fast and robust algorithm for Bader decomposition of charge density10.1016/j.commatsci.2005.04.010 ↗
47. Potential reversible and high-capacity hydrogen storage medium: Li-decorated B3S monolayers
48. Computational evaluation of Ca-decorated nanoporous CN monolayers as high capacity and reversible hydrogen storage media10.1016/j.ijhydene.2022.06.242 ↗
49. First principles phonon calculations in materials science10.1016/j.scriptamat.2015.07.021 ↗
50. Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs10.1103/PhysRevB.32.3792 ↗
51. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress10.1103/PhysRevB.65.104104 ↗
52. Breakdown of optical phonons’ splitting in two-dimensional materials10.1021/acs.nanolett.7b01090 ↗
53. Phonon polaritonics in two-dimensional materials10.1021/acs.nanolett.9b00518 ↗
54. Stable single layer of Janus MoSO: Strong out-of-plane piezoelectricity10.1103/PhysRevB.101.155205 ↗
55. Enhanced vertical polarization and ultra-low polarization switching barriers of two-dimensional SnS/SnSSe ferroelectric heterostructures10.1039/D2TC02721F ↗
56. Prediction of two-dimensional antiferromagnetic ferroelasticity in an AgF2 monolayer10.1039/D0NH00362J ↗
57. Metal-decoration-free Li3C2 monolayer with heptacoordinate carbons as a promising hydrogen storage medium10.1021/acsmaterialslett.2c00254 ↗
58. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/PhysRevB.90.224104 ↗
59. δ-Phosphorene: a two dimensional material with a highly negative Poisson's ratio10.1039/C6NR08550D ↗
60. Single-layer Ag2S: A two-dimensional bidirectional auxetic semiconductor10.1021/acs.nanolett.8b04761 ↗
61. A new anisotropic dirac cone material: A B2S honeycomb monolayer10.1021/acs.jpclett.8b00616 ↗
62. Auxetic B4N monolayer: A promising 2D material with in-Plane negative poisson’s ratio and large anisotropic mechanics10.1021/acsami.9b10472 ↗
63. The stability and the nonlinear elasticity of 2D hexagonal structures of Si and Ge from first-principles calculations10.1016/j.physb.2011.07.052 ↗
64. Hexagonal boron nitride is an indirect bandgap semiconductor10.1038/nphoton.2015.277 ↗
65. Selective decorating of BC3 and C3N nanosheets with single metal atom for hydrogen storage10.1016/j.ijhydene.2022.05.154 ↗
66. Building up a picture of the electrocatalytic nitrogen reduction activity of transition metal single-atom catalysts10.1021/jacs.9b03811 ↗
67. Boron substitution effect on adsorption of H2 molecules on organometallic complexes10.1016/j.ijhydene.2018.02.118 ↗
68. Potential hydrogen storage materials from metal decorated 2D–C2N: an ab initio study10.1039/C9CP05105H ↗