Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Xiang, Chunqi; Li, Ao; Yang, Shulin; Lan, Zhigao; Xie, Wei; Tang, Yiming; Xu, Hu; Zhao, Wenzhu; Gu, Haoshuang

doi:10.1039/c9ra04589a

Cited by 52 publications

(25 citation statements)

References 53 publications

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“…Still, the reported maximum number of adsorbed H 2 molecules on one Cu atom is three [34]. With respect to what is mention above, one can conclude that the storage ability of doped GS is three H 2 molecules on one transition metal [29][30][31]. The interaction of Cu atom with the H 2 molecule has been also intensively studied in the past [36].…”

Section: Introductionmentioning

confidence: 88%

“…The first crucial step in the storage process of the particular gas (in this case H 2 ) is its efficient adsorption on the adsorbent material. It has been shown that the hydrogen molecule exhibits only weak affinity towards the pristine graphene surface [29]. Nevertheless, a number of theoretical studies of hydrogen storage performance of different doped graphene surfaces are rapidly increasing [29][30][31][32][33][34][35].…”

Section: Introductionmentioning

confidence: 99%

“…It has been shown that the hydrogen molecule exhibits only weak affinity towards the pristine graphene surface [29]. Nevertheless, a number of theoretical studies of hydrogen storage performance of different doped graphene surfaces are rapidly increasing [29][30][31][32][33][34][35]. For example, the hydrogen storage ability of Cr-doped graphene nanoflakes (GS) has been theoretically studied by Xiang et al [29].…”

Section: Introductionmentioning

confidence: 99%

“…Nevertheless, a number of theoretical studies of hydrogen storage performance of different doped graphene surfaces are rapidly increasing [29][30][31][32][33][34][35]. For example, the hydrogen storage ability of Cr-doped graphene nanoflakes (GS) has been theoretically studied by Xiang et al [29]. Xiang et al [29] have reported that three H 2 molecules can be adsorbed on each Cr atom.…”

Section: Introductionmentioning

confidence: 99%

“…For example, the hydrogen storage ability of Cr-doped graphene nanoflakes (GS) has been theoretically studied by Xiang et al [29]. Xiang et al [29] have reported that three H 2 molecules can be adsorbed on each Cr atom. Similarly, Zhou et al [31] have reported that three H 2 molecules can be stored on one Li atom of Li-doped GS.…”

Section: Introductionmentioning

confidence: 99%

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On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

Malček

Bučinský

2020

Theor Chem Acc

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Hydrogen gas is a promising renewable energy source. The hydrogen storage performance of two differently modified graphene surfaces, particularly Cu-doped and Cu-decorated circumcoronene (CC), is investigated using density functional theory, 6-311G* basis set and Bader's quantum theory of atoms in molecules (QTAIM). It is found that the Cu-doped CC is able to bind three H 2 molecules on one Cu atom, while the Cu-decorated CC is able to bind up to five H 2 molecules on one Cu atom. Changes in the topology of charge density upon the H 2 adsorption are evaluated under the formalism of QTAIM analysis. The QTAIM analysis of bond critical points as well as the density of states analysis show that the interaction between Cu and adsorbed H 2 molecules can be considered as a physisorption (a van der Waals type interaction). Overall, the results presented in this study point out that the Cu-decorated graphene surfaces are more suitable potential candidates for hydrogen storage than the Cu-doped ones. Furthermore, the inclusion of diffuse functions in the basis set is critically considered.

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Section: Introductionmentioning

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

Malček

Bučinský

2020

Theor Chem Acc

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Ti atom doped single vacancy silicene for hydrogen energy storage: DFT study

Kalwar

Zong

Ahmed

et al. 2021

J Chinese Chemical Soc

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Hydrogen adsorption on titanium (Ti) atom-doped single vacancy silicene (SV-SL) is investigated through first principles density functional theory (DFT) study. Strong hybridization of d-orbitals of Ti atom to p-orbitals of Si atoms results in a tight bond to the silicene sheet with energy of À6.48 eV and keeps away from metal clustering. Maximum 8 H 2 molecules firmly bind to Ti atomdoped SV-SL sheet with an adsorption energy ranging from À0.481 to À0.201 eV per H 2 molecule and hydrogen storage capacity (HSC) of 6.3 wt%.Double-side H 2 adsorptions on hollow sites of Ti atom-doped SV-SL sheet are verified by structural and electronic properties. The partial density of states (PDOS) analysis shows the kubas interaction mainly caused the molecular H 2 adsorption. Further, the absence of spin-up and spin-down channels in electronic band structures of nH 2 molecule adsorption to Ti atom-doped SV-SL systems indicates its nonmagnetic nature. Conclusively, this study reveals that the Ti atom-doped SV-SL can be a promising candidate for hydrogen storage applications.

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The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration

Kang

2020

Int J of Quantum Chemistry

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In the present work, we investigate the activity of defective graphene catalyze acetylene hydration reaction via density functional theory calculations at M062X/cc‐pVDZ level. We calculated Fukui function in order to predict the adsorption sites and reaction sites. The adsorption ability of C2H2 and H2O on three kinds of defective graphene (single vacancy defective graphene [SVG], double vacancy defective graphene [DVG] and Stone–Wales defective graphene [SWDG]) were all enhanced compared with pure perfective graphene (PG), indicating the key role of defects. In addition, the adsorption strength of the two adsorbates decreased followed by the order of SVG > DVG > SWDG, and the strength of C2H2 is tougher than H2O adsorbed on SVG and DVG, while opposite in SWDG. We calculated Mayer bond order of the reaction process, which help us to confirm the bonding between the atoms in the reaction process and better understood the reaction mechanism. The rate‐limiting step of all the three pathways possess was H2O dissociation. SVG possessed the lowest activation barrier of 40.44 kcal/mol, lower than DVG and SWDG. Thus, the significant catalytic contribution of graphene defects for acetylene hydration reaction should not be ignored. As a novel non‐metallic catalyst, SVG may have research value in hydration of acetylene.

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Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Abstract: Our study reveals that the H2 storage performance of a graphene nanoflake based material could be significantly enhanced through doping with Cr atoms.

Cited by 52 publications

References 53 publications

On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

Ti atom doped single vacancy silicene for hydrogen energy storage: DFT study

The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration

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