Reversible hydrogen storage behaviors of Ti2N MXenes predicted by first-principles calculations
Source abstract
Abstract
The hydrogen storage behaviors of the nitride-based MXenes Ti2N have been investigated by performing density functional calculations. It is observed that H2-molecules could be adsorbed on and desorbed from Ti2N monolayer with suitable adsorption strength under ambient conditions. Moreover, the stability and hydrogen adsorption behaviors are analyzed by computing adsorption energy, charge population and ab initio molecular dynamic simulations. The Kubas-type interaction of the H2-molecules with Ti2N monolayer is investigated according to the charge transfer and electronic projected density of states. Specifically, it is found that the maximum hydrogen storage capacity of Ti2N reaches up to 8.555 wt%, in which the reversible hydrogen storage capacity is of 3.422 wt%. In addition, OH-group-decorated Ti2N has great advantages on hydrogen storage, and the reversible hydrogen storage capacity is of 2.656 wt%. Therefore, the 2D Ti2N MXenes are expected for a potential candidate as reversible hydrogen storage materials under ambient conditions.
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Research context
OpenAlex topics: MXene and MAX Phase Materials · Hydrogen Storage and Materials · Advanced Photocatalysis Techniques
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (52)
Show source-provided references
1. Schlapbach L, Züttel A (2001) Hydrogen-storage materials for mobile applications. Nature 414:353–35810.1038/35104634 ↗
2. Pukazhselvan D, Kumar V, Singh SK (2012) High capacity hydrogen storage: basic aspects, new developments and milestones. Nano Energy 1:566–58910.1016/j.nanoen.2012.05.004 ↗
3. Züttel A (2004) Hydrogen storage methods. Naturwissenschaften 91:157–17210.1007/s00114-004-0516-x ↗
4. Zhang X, Tang C, Jiang QG (2016) Electric field induced enhancement of hydrogen storage capacity for Li atom decorated graphene with Stone–Wales defects. Int J Hydrogen Energy 41:10776–1078510.1016/j.ijhydene.2016.05.053 ↗
5. Choudhary A, Malakkal L, Siripurapu RK, Szpunar B, Szpunar J (2016) First principles calculations of hydrogen storage on Cu and Pd-decorated graphene. Int J Hydrog Energy 41:17652–1765610.1016/j.ijhydene.2016.07.147 ↗
6. Yuan LH, Chen YH, Kang L, Zhang CR, Wang DB, Wang CN, Zhang ML, Wu XJ (2017) First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene. Appl Surf Sci 399:463–46810.1016/j.apsusc.2016.12.054 ↗
7. Tranca DC, Seifert G (2016) A first-principles study of metal-decorated graphene nanoribbons for hydrogen storage. Z Phys Chem 230:791–80810.1515/zpch-2015-0742 ↗
8. Tang CM, Wan YM, Zhang X, Kang J, Zou JF, Cao J (2016) The hydrogen storage properties of the Ti decorated benzene-Ti-graphene sandwich-type structures. Int J Hydrog Energy 41:1035–104310.1016/j.ijhydene.2015.12.014 ↗
9. Ganji MD, Emami SN, Khosravi A, Abbasi M (2015) Si-decorated graphene: a promising media for molecular hydrogen storage. Appl Surf Sci 332:105–11110.1016/j.apsusc.2015.01.151 ↗
10. Lebon A, Carrete J, Gallego LJ, Vega A (2015) Ti-decorated zigzag graphene nanoribbons for hydrogen storage. A van der Waals-corrected density-functional study. Int J Hydrog Energy 40:4960–496810.1016/j.ijhydene.2014.12.134 ↗
11. Waqar Z (2007) Hydrogen accumulation in graphite and etching of graphite on hydrogen desorption. J Mater Sci 42:1169–1176. https://doi.org/10.1007/s10853-006-1453-110.1007/s10853-006-1453-1 ↗
12. Haldar S, Mukherjee S, Ahmed F, Singh CV (2017) A first principles study of hydrogen storage in lithium decorated defective phosphorene. Int J Hydrog Energy 42:23018–2302710.1016/j.ijhydene.2017.07.143 ↗
13. Ma SH, Yuan DY, Wang YR, Jiao ZY (2018) Monolayer GeS as a potential candidate for NO2 gas sensors and capturers. J Mater Chem C 6:8082–809110.1039/C8TC02626B ↗
14. Ma SQ (2015) Bandgap modulation and hydrogen storage with Cr-doped BN sheets. Int J Mod Phys B 29:1550160. https://doi.org/10.1142/S021797921550160X10.1142/S021797921550160X ↗
15. Singh D, Gupta SK, Sonvane Y, Ahuja R (2017) High performance material for hydrogen storage: graphene like Si2BN solid. Int J Hydrog Energy 42:22942–2295210.1016/j.ijhydene.2017.07.082 ↗
16. Fu P, Wang J, Jia R, Bibi S, Eglitis RI, Zhang HX (2017) Theoretical study on hydrogen storage capacity of expanded h-BN systems. Comput Mater Sci 139:335–34010.1016/j.commatsci.2017.08.015 ↗
17. Tang CM, Zhang X, Zhou XF (2017) Most effective way to improve the hydrogen storage abilities of Na-decorated BN sheets: applying external biaxial strain and an electric field. Phys Chem Chem Phys 19:5570–557810.1039/C6CP07433B ↗
18. Cheng YH, Zhang CY, Ren J, Tong KY (2016) Hydrogen storage in Li-doped fullerene-intercalated hexagonal boron nitrogen layers. Front Phys 11(5):11310110.1007/s11467-016-0559-4 ↗
19. Shahsavar A, Mohajeri A (2018) Impact of position and number of nitrogen atom substitution on the curvature and hydrogen adsorption properties of metallized borophene. J Mater Sci 53:4540–4553. https://doi.org/10.1007/s10853-017-1900-110.1007/s10853-017-1900-1 ↗
20. Shcherban N, Filonenko S, Yaremov P, Dyadyun V, Bezverkhyy I, Ilyin V (2017) Boron-doped nanoporous carbons as promising materials for supercapacitors and hydrogen storage. J Mater Sci 52:1523–1533. https://doi.org/10.1007/s10853-016-0447-x10.1007/s10853-016-0447-x ↗
21. Hu QK, Sun DD, Wu QH, Wang HY, Wang LB, Liu BZ, Zhou AG, He JL (2013) MXene: a new family of promising hydrogen storage medium. J Phys Chem A 117:14253–1426010.1021/jp409585v ↗
22. Hu QK, Wang HY, Wu QH, Ye XT, Zhou AG, Sun DD, Wang LB, Liu BZ, He JL (2014) Two-dimensional Sc2C: a reversible and high-capacity hydrogen storage material predicted by first-principles calculations. Int J Hydrog Energy 39:10606–1061210.1016/j.ijhydene.2014.05.037 ↗
23. Yadav A, Dashora A, Patel N, Miotello A, Press M, Kothari DC (2016) Study of 2D MXene Cr2C material for hydrogen storage using density functional theory. Appl Surf Sci 389:88–9510.1016/j.apsusc.2016.07.083 ↗
24. Naguib M, Kurtoglu M, Presser V, Lu J, Niu J, Heon M, Hultman L, Gogotsi Y, Barsoum MW (2011) Two-dimensional nanocrystals produced by exfoliation of Ti3AlC2. Adv Mater 23:4248–425310.1002/adma.201102306 ↗
25. Liu Y, Zhang XF, Dong SL, Ye ZY, Wei YD (2017) Synthesis and tribological property of Ti3C2Tx nanosheets. J Mater Sci 52:2200–2209. https://doi.org/10.1007/s10853-016-0509-010.1007/s10853-016-0509-0 ↗
26. Li PK, Zhu JG, Handoko AD, Zhang RF, Wang HT, Legut D, Wen XD, Fu ZH, She ZW, Zhang QF (2018) High-throughput theoretical optimization of hydrogen evolution reaction on MXenes by transition metal modification. J Mater Chem A 6:4271–427810.1039/C8TA00173A ↗
27. Zhang H, Fu ZH, Zhang RF, Zhang QF, Tian HZ, Legut D, Germann TC, Guo YQ, Du SY, Francisco JS (2017) Designing flexible 2D transition metal carbides with strain-controllable lithium storage. Proc Natl Acad Sci USA 114:E11082–E1109110.1073/pnas.1717219115 ↗
28. Zhong Y, Xia XH, Shi F, Zhan JY, Tu JP, Fan HJ (2016) Transition metal carbides and nitrides in energy storage and conversion. Adv Sci 3:1500286. https://doi.org/10.1002/advs.20150028610.1002/advs.201500286 ↗
29. Morel A, Borjon-Piron Y, Porto RL, Brousse T, Bélanger D (2016) Suitable conditions for the use of vanadium nitride as an electrode for electrochemical capacitor. J Electrochem Soc 163:A1077–A108210.1149/2.1221606jes ↗
30. Wang DS, Gao Y, Liu YH, Jin D, Gogotsi Y, Meng X, Du F, Chen G, Wei YJ (2017) First-principles calculations of Ti2N and Ti2NT2 (T = O, F, OH) monolayers as potential anode materials for lithium-ion batteries and beyond. J Phys Chem C 121:13025–1303410.1021/acs.jpcc.7b03057 ↗
31. Urbankowski P, Anasori B, Makaryan T, Er D, Kota S, Walsh PL, Zhao MQ, Shenoy VB, Barsoum MW, Gogotsi Y (2016) Synthesis of two-dimensional titanium nitride Ti4N3 (MXene). Nanoscale 8:11385–1139110.1039/C6NR02253G ↗
32. Soundiraraju B, George BK (2017) Two-dimensional titanium nitride (Ti2N) MXene: synthesis, characterization, and potential application as surface-enhanced raman scattering substrate. ACS Nano 11:8892–890010.1021/acsnano.7b03129 ↗
33. Shein IR, Ivanovskii AL (2012) Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n = 1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability. Comput Mater Sci 65:104–11410.1016/j.commatsci.2012.07.011 ↗
34. Li Z, Zhang JW, Yu LG, Zhang JW (2017) Electrospun porous nanofibers for electrochemical energy storage. J Mater Sci 52:6173–6195. https://doi.org/10.1007/s10853-017-0794-210.1007/s10853-017-0794-2 ↗
35. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–310010.1103/PhysRevA.38.3098 ↗
36. Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756–776410.1063/1.1316015 ↗
37. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671–668710.1103/PhysRevB.46.6671 ↗
38. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–386810.1103/PhysRevLett.77.3865 ↗
39. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–179910.1002/jcc.20495 ↗
40. Fischer TH, Almlof J (1992) General methods for geometry and wave function optimization. J Phys Chem 96:9768–977410.1021/j100203a036 ↗
41. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–519210.1103/PhysRevB.13.5188 ↗
42. Govind N, Petersen M, Fitzgerald G, King-Smith D, Andzelm J (2003) A generalized synchronous transit method for transition state location. Comput Mater Sci 28:250–25810.1016/S0927-0256(03)00111-3 ↗
43. Nosé S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81:511–51910.1063/1.447334 ↗
44. Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A At Mol Opt Phys 31:1695–169710.1103/PhysRevA.31.1695 ↗
45. Nosé S (1991) Constant temperature molecular dynamics methods. Prog Theor Phys Suppl 103:1–4610.1143/PTPS.103.1 ↗
46. Srivastava P, Mishra A, Mizuseki H, Lee KR, Singh AK (2016) Mechanistic insight into the chemical exfoliation and functionalization of Ti3C2 MXene. ACS Appl Mater Interfaces 8:24256–2426410.1021/acsami.6b08413 ↗
47. Mishra A, Srivastava P, Mizuseki H, Lee KR, Singh AK (2016) Isolation of pristine MXene from Nb4AlC3 MAX phase: a first-principles study. Phys Chem Chem Phys 18:11073–1108010.1039/C5CP07609A ↗
48. Pan H (2015) Electronic properties and lithium storage capacities of two-dimensional transition-metal nitride monolayers. J Mater Chem A 3:21486–2149310.1039/C5TA06259D ↗
49. Mishra A, Srivastava P, Carreras A, Tanaka I, Mizuseki H, Lee KR, Singh AK (2017) Atomistic origin of phase stability in oxygen functionalized MXene: a comparative study. J Phys Chem C 121:18947–1895310.1021/acs.jpcc.7b06162 ↗
50. Kubas GJ (2007) Dihydrogen complexes as prototypes for the coordination chemistry of saturated molecules. Proc Natl Acad Sci USA 104:6901–690710.1073/pnas.0609707104 ↗
51. Skipper CV, Hamaed A, Antonelli DM, Kaltsoyannis N (2012) The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study. Dalton Trans 41:8515–852310.1039/c2dt30383c ↗
52. Park N, Choi K, Hwang J, Kim DW, Kim DO, Ihm J (2012) Progress on first-principles-based materials design for hydrogen storage. Proc Natl Acad Sci USA 109:19893–1989910.1073/pnas.1217137109 ↗