Effect of monovacancy on stability and hydrogen storage property of Sc/Ti/V-decorated graphene

Ma Li-Juan; Han Ting; Gao Sheng-Qi; Jia Jian-Feng; Wu Hai-Shun

doi:10.7498/aps.70.20210727

Abstract

With the depletion of fossil fuels and the environmental problems, the development and utilization of new energy resources is imminent. Hydrogen energy is one of the main new energy sources in the 21st century. Finding stable and efficient hydrogen storage materials is the key to achieving the hydrogen economy. Transition metal (TM)-decorated graphenes have been widely studied as hydrogen storage materials theoretically, but they suffer metal agglomeration and H₂ dissociation. Our calculations show that the reconstruction energy of Sc, Ti, V decorated pristine graphenes in the process of adsorption and desorption of hydrogen molecules are only 0.00, 0.12 and 0.08 eV, respectively. The adsorption energy values of the first H₂ dissociation adsorption on the Sc, Ti, V decorated pristine graphenes are –1.34, –1.34, and –1.16 eV, respectively. So, some hydrogen molecules are difficult to desorb at room temperature and medium pressure. In this paper, the stability and hydrogen storage properties of Sc, Ti, V decorated monovacancy graphene are also investigated based on density functional theory. The results show that the binding energy values between Sc, Ti, V and themonovacancy graphene are –6.93, –8.82, –9.30 eV, respectively, which indicate monovacancy can effectively avoid metal aggregation. The Sc, Ti and V atoms decorated on the monovacancy graphene would transfer more electrons to the carbon material with charge of +1.24|e|–+1.37|e|. They can adsorb 7, 3 and 4 hydrogen molecules through electrostatic interaction. When a monovacancy is introduced, all of the hydrogen molecules are adsorbed in molecular form. The average adsorption energy values of H₂ are –0.13, –0.20 and –0.18 eV, respectively, which are in the best energy range for the adsorption/desorption process at room temperature and medium pressure. The most important thing is that their deformations in the adsorption/desorption process are very small, which is conducive to the rapid hydrogen adsorption/desorption. The calculated results show that the monovacancy introduction can effectively solve the two major problems, i.e. metal agglomeration and hydrogen molecular dissociation during hydrogen storage on Sc, Ti, V decorated pristine graphenes. The research in this paper will be helpful to further understand the hydrogen storage mechanism of 3d TM-decorated carbon nanomaterials.

Keywords:

Authors and contacts

Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemical and Material Science, Shanxi Normal University, Linfen 041004, China

Corresponding author: Ma Li-Juan, malijuan19852223@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 21805176), the Natural Science Foundation for Young Scientists of Shanxi Province, China (Grant No. 201901D211394), and the School-level Innovation Project of Shanxi Normal University, China (Grant Nos. 2020XSY030, 2020XSY002).

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References

[1]	Gomes I L R, Pousinho H M I, Melício R, Mendes V M F 2017 Energy 124 310 Google Scholar
[2]	Niaz S, Manzoor T, Pandith A H 2015 Renew. Sust. Energy Rev. 50 457 Google Scholar
[3]	Møller K T, Jensen T R, Akiba E, Li H W 2017 Prog. Nat. Sci. :Mater. Int. 27 34 Google Scholar
[4]	Hirscher M, Yartys V A, Baricco M, et al. 2020 J. Alloys Compd. 827 153548 Google Scholar
[5]	Hanley E S, Deane J P, Gallachóir B P Ó 2018 Renew. Sust. Energy Rev. 82 3027 Google Scholar
[6]	Satyapal S, Petrovic J, Read C, Thomas G, Ordaz G 2007 Catal. Today 120 246 Google Scholar
[7]	Bellosta von Colbe J, Ares J R, Barale J, et al. 2019 Int. J. Hydrog. Energy 44 7780 Google Scholar
[8]	Moradi R, Groth K M 2019 Int. J. Hydrog. Energy 44 12254 Google Scholar
[9]	Shiraz H G, Tavakoli O 2017 Renew. Sust. Energ. Rev. 74 104 Google Scholar
[10]	Kubas G J 2001 J. Organomet. Chem. 635 37 Google Scholar
[11]	Niu J, Rao B K, Jena P 1992 Phys. Rev. Lett. 68 2277 Google Scholar
[12]	Jena P 2011 J. Phys. Chem. Lett. 2 206 Google Scholar
[13]	Mananghaya M, Yu D, Santos G N, Rodulfo E 2016 Sci. Rep. 6 27370 Google Scholar
[14]	Guo Y, Lan X, Cao J, Xu B, Xia Y, Yin J, Liu Z 2013 Int. J. Hydrog. Energy 38 3987 Google Scholar
[15]	Sun Q, Wang Q, Jena P, Kawazoe Y 2005 J. Am. Chem. Soc. 127 14582 Google Scholar
[16]	Valencia H, Gil A, Frapper G 2015 J. Phys. Chem. C 119 5506 Google Scholar
[17]	Ma L J, Wang J, Han M, Jia J, Wu H S, Zhang X 2019 Energy 171 315 Google Scholar
[18]	Dixit M, AditMaark T, Ghatak K, Ahuja R, Pal S 2012 J. Phys. Chem. C 116 17336 Google Scholar
[19]	Manade M, Vines F, Gil A, Illas F 2018 Phys. Chem. Chem. Phys. 20 3819
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[23]	Zhou Y, Chu W, Jing F, Zheng J, Sun W, Xue Y 2017 Appl. Surf. Sci. 410 166 Google Scholar
[24]	Choudhary A, Malakkal L, Siripurapu R K, Szpunar B, Szpunar J 2016 Int. J. Hydrog. Energy 41 17652 Google Scholar
[25]	Luo Z, Fan X, Pan R, An Y 2017 Int. J. Hydrog. Energy 42 3106 Google Scholar
[26]	KimG, Jhi S H, Lim S, Park N 2009 Appl. Phys. Lett. 94 173102 Google Scholar
[27]	Baby A, Trovato L, Valentin C D 2021 Carbon 174 772 Google Scholar
[28]	Ma S, Chen J, Wang L, Jiao Z 2020 Appl. Surf. Sci. 504 144413 Google Scholar
[29]	Kresse G, FurthmüLler J 1996 Phys. Rev. B 54 11169 Google Scholar
[30]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[31]	Blochl P E 1994 Phys. Rev. B 50 17953 Google Scholar
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[33]	Grimme S, Antony J, Ehrlich S, Krieg H 2010 J. Chem. Phys. 132 154104 Google Scholar
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[39]	Yildirim T, Ciraci S 2005 Phys. Rev. Lett. 94 175501 Google Scholar
[40]	Yildirim T, Ĩñiguez Jorge, Ciraci S 2005 Phys. Rev. B 72 153403 Google Scholar
[41]	Chu S, Hu L, Hu X, Yang M, Deng J 2011 Int. J. Hydrog. Energy 36 12324 Google Scholar
[42]	Ma L J, Jia J, Wu H S 2015 Int. J. Hydrog. Energy 40 420 Google Scholar
[43]	Granja-DelRío A, Alonso J A, Lopez M J 2017 J. Phys. Chem. C 121 10843 Google Scholar
[44]	Zhu J, Huang Y, Mei W, Zhao C, Zhang C, Zhang J, Amiinu I S, Mu S 2019 Angew. Chem. Int. Ed. 58 3859 Google Scholar
[45]	Qiao B, Wang A, Yang X, Allard L F, Jiang Z, Cui Y, Liu J, Li J, Zhang T 2011 Nat. Chem. 3 634 Google Scholar

Cited By

图 1 Sc, Ti, V修饰PG (a)—(c)和MVG (d)—(f)的优化结构(紫色小球表示Sc原子, 蓝色小球表示Ti原子, 红色小球表示V原子)

Figure 1. Optimized structures of Sc, Ti, V decorated PG (a)−(c) and MVG (d)−(f). The purple, blue and red balls represent Sc, Ti, and V atoms.

DownLoad: Full-Size Img PowerPoint

图 2 Sc, Ti, V修饰PG和MVG的PDOS图

Figure 2. PDOS of Sc, Ti and V decorated PG and MVG.

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图 3 Sc, Ti, V修饰PG吸附1个氢分子的优化结构(a)−(e)及H₂解离、H原子迁移势能面图(f)−(h) (紫色小球代表Sc, 蓝色小球代表Ti, 红色小球代表V)　(a), (b), (f) Sc/PG; (c), (g) Ti/PG; (d), (e), (h) Sc/PG

Figure 3. (a)−(e) Optimized structures of 1H₂-TM/PG (TM = Sc, Ti, V) and (f)−(h) the schematic diagrams of dissociation of H₂ and the H migration process (Sc, Ti, and V atoms are represented by purple, blue and red balls): (a), (b), (f) Sc/PG; (c), (g) Ti/PG; (d), (e), (h) Sc/PG.

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图 4 Sc, Ti, V修饰单MVG吸附1个氢分子的优化结构 (紫色小球表示Sc原子, 蓝色小球表示Ti原子, 红色小球表示V原子)

Figure 4. Optimized structures of 1H₂-TM/MVG (TM = Sc, Ti, V). Sc, Ti, and V atoms are represented by purple, blue and red balls.

DownLoad: Full-Size Img PowerPoint

图 5 (a) H₂-Sc/MVG, (b) 2H-Sc/MVG, (c) H₂-V/MVG, (d) 2H-V/MVG的电荷差分密度图, 黄色部分表示电荷增加, 青色部分表示电荷减少, 界面值为0.003 e/Å³

Figure 5. Charge density difference of (a) H₂-Sc/MVG, (b) 2H-Sc/MVG, (c) H-V/MVG, and (d) 2H-V/MVG. The charge accumulation and depletion regions are indicated by yellow and blue, respectively. The isosurface value is 0.003 e/Å³ .

DownLoad: Full-Size Img PowerPoint

图 6 (a) H₂-Sc/MVG, (b) 2H-Sc/MVG, (c) H₂-V/MVG, (d) 2H-V/MVG的DOS图和主要的轨道图(黄色部分表示正相位, 青色部分表示负相位, 等值面为1.5 × 10^–7)

Figure 6. Main orbitals and PDOS of (a) H₂-Sc/PG, (b) 2H-Sc/PG, (c) H₂-V/PG, (d) 2H-V/PG. The positive and negative phases are indicated by yellow and blue regions, respectively. The isosurface is 1.5 × 10^–7.

DownLoad: Full-Size Img PowerPoint

图 7 Sc, Ti, V修饰MVG连续吸附多个氢分子的优化构型(紫色小球表示Sc原子, 蓝色小球表示Ti原子, 红色小球表示V原子)

Figure 7. Optimized structures of nH₂-TM/MVG (TM = Sc, Ti, V). Sc, Ti, and V atoms are represented by purple, blue and red balls.

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图 8 Sc, Ti, V修饰完整和MVG的平均氢分子吸附能随H₂分子数量的变化曲线, 其中–0.10 eV至–0.80 eV之间的绿色区域为最佳H₂存储的能量窗口

Figure 8. Variation in the average binding energies per H₂ molecule for TM/MVG (TM = Sc, Ti, V) as a function of the number of H₂ molecules. The green region from –0.10 eV to –0.80 eV represents the energetic window for an optimal H₂ storage.

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表 1 Sc, Ti, V修饰PG和MVG的相关参数 (d为TM与石墨烯平面的距离; Δz为TM修饰前后, 基底在z方向的最大形变量)

Table 1. Relevant parameters of Sc, Ti and V decorated PG and MVG (d is distance between TM and graphene plane; Δz is the maximum deformation in the z direction of the substrate before and after TM modification).

System	TM cohesive nenergy^[37] (eV/atom)	E_b/eV	d_TM—C/Å	d/Å	Δz/Å	Charge/\|e\|
Sc/PG	–3.90	–1.60	2.35—2.36	1.78		+1.09
Ti/PG	–4.85	–1.81	2.12—2.37	1.63		+1.06
V/PG	–5.31	–2.40	2.08—2.31	1.52		+1.05
Sc/MVG	–3.90	–6.93	2.07—2.08	1.96	0.58	+1.37
Ti/MVG	–4.85	–8.82	1.84—2.14	1.67	0.52	+1.37
V/MVG	–5.31	–9.30	1.77—2.07	1.47	0.41	+1.24

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表 2 1H₂-TM/MVG (TM = Sc, Ti, V)的氢分子吸附能(E_a)、重构能(E_R)、化学键能(E₁)及TM的电荷

Table 2. Hydrogen adsorption (E_a), structure reconstruction energy (E_R), the chemical bond energy (E₁) of 1H₂-TM/MVG (TM = Sc, Ti, V), and chargesof TM(Q|).

Syestem	E_a/eV	E_R/eV	E₁/eV	Q/\|e\|	System	E_a/eV	E_R/eV	E₁/eV	Q/\|e\|
1H₂-Sc/MVG	–0.16	0.00	–0.16	1.38	2H-Sc/MVG	1.91	2.55	–0.64	1.58
1H₂-Ti/MVG	–0.24	0.51	–0.75	1.37
1H₂-V/MVG	–0.31	0.03	–0.34	1.23	2H-V/MVG	0.45	1.28	–0.83	1.39

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表 3 TM/MVG (TM = Sc, Ti, V)吸附多个氢分子的连续吸附能(E_c/eV)、平均吸附能(E_a/eV)以及H—H/Sc—H键长

Table 3. Stepwise H₂ adsorption energy (E_c in eV), the average H₂ binding energies (E_a in eV), and bond lengths of H—H and Sc—H in TM/MVG (TM = Sc, Ti, V).

nH₂-Sc/MVG	E_c/eV	E_a/eV	键长/Å
nH₂-Sc/MVG	E_c/eV	E_a/eV	H—H	Sc—H
n = 1	–0.16	–0.16	0.76	2.53—2.54
n = 2	–0.16	–0.16	0.75—0.76	2.42—2.58
n = 3	–0.20	–0.17	0.76—0.77	2.39—2.57
n = 4	–0.12	–0.16	0.75—0.76	2.45—2.96
n = 5	–0.08	–0.14	0.75—0.76	2.67—3.19
n = 6	–0.13	–0.14	0.75—0.76	2.67—3.68
n = 7	–0.09	–0.13	0.75—0.76	2.60—3.89

nH₂-Ti/MVG	E_c/eV	E_a/eV	键长/Å
nH₂-Ti/MVG	E_c/eV	E_a/eV	H—H	Ti—H
n = 1	–0.24	–0.24	0.78	2.30—2.31
n = 2	–0.16	–0.20	0.75—0.78	2.14—2.32
n = 3	–0.20	–0.20	0.75—0.81	2.10—2.52

nH₂-V/MVG	E_c/eV	E_a/eV	键长/Å
nH₂-V/MVG	E_c/eV	E_a/eV	H—H	V—H
n = 1	–0.31	–0.31	0.79	1.93—2.01
n = 2	–0.15	–0.24	0.76—0.82	2.07—2.18
n = 3	–0.10	–0.19	0.77—0.82	1.93—3.36
n = 4	–0.06	–0.18	0.75—0.86	2.14—4.03

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map

[1]	Gomes I L R, Pousinho H M I, Melício R, Mendes V M F 2017 Energy 124 310 Google Scholar
[2]	Niaz S, Manzoor T, Pandith A H 2015 Renew. Sust. Energy Rev. 50 457 Google Scholar
[3]	Møller K T, Jensen T R, Akiba E, Li H W 2017 Prog. Nat. Sci. :Mater. Int. 27 34 Google Scholar
[4]	Hirscher M, Yartys V A, Baricco M, et al. 2020 J. Alloys Compd. 827 153548 Google Scholar
[5]	Hanley E S, Deane J P, Gallachóir B P Ó 2018 Renew. Sust. Energy Rev. 82 3027 Google Scholar
[6]	Satyapal S, Petrovic J, Read C, Thomas G, Ordaz G 2007 Catal. Today 120 246 Google Scholar
[7]	Bellosta von Colbe J, Ares J R, Barale J, et al. 2019 Int. J. Hydrog. Energy 44 7780 Google Scholar
[8]	Moradi R, Groth K M 2019 Int. J. Hydrog. Energy 44 12254 Google Scholar
[9]	Shiraz H G, Tavakoli O 2017 Renew. Sust. Energ. Rev. 74 104 Google Scholar
[10]	Kubas G J 2001 J. Organomet. Chem. 635 37 Google Scholar
[11]	Niu J, Rao B K, Jena P 1992 Phys. Rev. Lett. 68 2277 Google Scholar
[12]	Jena P 2011 J. Phys. Chem. Lett. 2 206 Google Scholar
[13]	Mananghaya M, Yu D, Santos G N, Rodulfo E 2016 Sci. Rep. 6 27370 Google Scholar
[14]	Guo Y, Lan X, Cao J, Xu B, Xia Y, Yin J, Liu Z 2013 Int. J. Hydrog. Energy 38 3987 Google Scholar
[15]	Sun Q, Wang Q, Jena P, Kawazoe Y 2005 J. Am. Chem. Soc. 127 14582 Google Scholar
[16]	Valencia H, Gil A, Frapper G 2015 J. Phys. Chem. C 119 5506 Google Scholar
[17]	Ma L J, Wang J, Han M, Jia J, Wu H S, Zhang X 2019 Energy 171 315 Google Scholar
[18]	Dixit M, AditMaark T, Ghatak K, Ahuja R, Pal S 2012 J. Phys. Chem. C 116 17336 Google Scholar
[19]	Manade M, Vines F, Gil A, Illas F 2018 Phys. Chem. Chem. Phys. 20 3819
[20]	Guo J, Liu Z, Liu S, Zhao X, HuangK 2011 Appl. Phys. Lett. 98 023107 Google Scholar
[21]	Zhai Y, Dou Y, Zhao D, Fulvio P F, Mayes R T, Dai S 2011 Adv. Mater. 23 4828 Google Scholar
[22]	Seenithurai S, Pandyan R K, Kumar S V, Saranya C, Mahendran M 2014 Int. J. Hydrog. Energy 39 11016 Google Scholar
[23]	Zhou Y, Chu W, Jing F, Zheng J, Sun W, Xue Y 2017 Appl. Surf. Sci. 410 166 Google Scholar
[24]	Choudhary A, Malakkal L, Siripurapu R K, Szpunar B, Szpunar J 2016 Int. J. Hydrog. Energy 41 17652 Google Scholar
[25]	Luo Z, Fan X, Pan R, An Y 2017 Int. J. Hydrog. Energy 42 3106 Google Scholar
[26]	KimG, Jhi S H, Lim S, Park N 2009 Appl. Phys. Lett. 94 173102 Google Scholar
[27]	Baby A, Trovato L, Valentin C D 2021 Carbon 174 772 Google Scholar
[28]	Ma S, Chen J, Wang L, Jiao Z 2020 Appl. Surf. Sci. 504 144413 Google Scholar
[29]	Kresse G, FurthmüLler J 1996 Phys. Rev. B 54 11169 Google Scholar
[30]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[31]	Blochl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[32]	Chadi D J 1977 Phys. Rev. B 16 1746 Google Scholar
[33]	Grimme S, Antony J, Ehrlich S, Krieg H 2010 J. Chem. Phys. 132 154104 Google Scholar
[34]	Grimme S, Ehrlich S, Goerigk L 2011 J. Comput. Chem. 32 1456 Google Scholar
[35]	Manadé M, Viñes F, Illas F 2015 Carbon 95 525 Google Scholar
[36]	Krasheninnikov A V, Lehtinen P O, Foster A S, Pyykko P, Nieminen R M 2009 Phys. Rev. Lett. 102 126807 Google Scholar
[37]	Charles K 2019 Introduction To Solid State Physics (8th Ed.) (Hoboken: Wiley)
[38]	Mashoff T, Takamura M, Tanabe S, Hibino H, Beltram F, Heun S 2013 Appl. Phys. Lett. 103 013903 Google Scholar
[39]	Yildirim T, Ciraci S 2005 Phys. Rev. Lett. 94 175501 Google Scholar
[40]	Yildirim T, Ĩñiguez Jorge, Ciraci S 2005 Phys. Rev. B 72 153403 Google Scholar
[41]	Chu S, Hu L, Hu X, Yang M, Deng J 2011 Int. J. Hydrog. Energy 36 12324 Google Scholar
[42]	Ma L J, Jia J, Wu H S 2015 Int. J. Hydrog. Energy 40 420 Google Scholar
[43]	Granja-DelRío A, Alonso J A, Lopez M J 2017 J. Phys. Chem. C 121 10843 Google Scholar
[44]	Zhu J, Huang Y, Mei W, Zhao C, Zhang C, Zhang J, Amiinu I S, Mu S 2019 Angew. Chem. Int. Ed. 58 3859 Google Scholar
[45]	Qiao B, Wang A, Yang X, Allard L F, Jiang Z, Cui Y, Liu J, Li J, Zhang T 2011 Nat. Chem. 3 634 Google Scholar

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Vol. 70, Issue 21 - 2021-11-05

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