Bilayer tetragonal AlN nanosheets as potential cathodes for Li–O<sub>2</sub> batteries

Wang, Jiaming; Wu, Hao; Pan, Min; Han, Lei; Liu, Zhixiao; Deng, Hui

doi:10.1039/d2cp05794h

Cited by 3 publications

(2 citation statements)

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“…51 Recently, the study about bilayer tetragonal AlN nanosheets as cathode catalysts for Li− O 2 batteries exhibited extremely low overpotential and dissociation energy barriers. 52 In a previous work, we have predicted two new two-dimensional materials, bilayer tetragonal Si 2 Se 2 and SiSe 2 , which are thermodynamically and dynamically stable, by means of phonon spectroscopy and molecular dynamics. 53 Because Si 2 Se 2 and SiSe 2 have suitable affinity with Li + , Na + , and K + , they can act as potential anode materials for alkali metal-ion batteries.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In 2017, Ji et al designed two two-dimensional (2D) monolayer GeS and GeSe structures, and the results showed that GeSe has a low overpotential and is an excellent candidate for nonaqueous Li–O 2 battery cathode materials . Recently, the study about bilayer tetragonal AlN nanosheets as cathode catalysts for Li–O 2 batteries exhibited extremely low overpotential and dissociation energy barriers . In a previous work, we have predicted two new two-dimensional materials, bilayer tetragonal Si 2 Se 2 and SiSe 2 , which are thermodynamically and dynamically stable, by means of phonon spectroscopy and molecular dynamics .…”

Section: Introductionmentioning

confidence: 99%

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Theoretically Evaluating Two-Dimensional Tetragonal Si₂Se₂ and SiSe₂ Nanosheets as Cathode Catalysts for Alkali Metal–O₂ Batteries

Wang,

Zhang,

Pan

et al. 2023

J. Phys. Chem. C

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Nonaqueous alkali metal (AM)−O 2 batteries are promising next-generation energy storage devices due to their outstanding specific capacity and energy density. However, the high charge−discharge overpotential and slow electrochemical reactions limit their development. Highly active cathode catalysts can solve this problem. Based on first-principles calculations, we theoretically explore the application potential of Si 2 Se 2 and SiSe 2 nanosheets as potential cathode electrocatalysts. Different electrochemical reduction paths are proposed for understanding the discharge process. For example, for Li−O 2 battery, the main products on the electrocatalyst surface are LiO 2 and Li 2 O 2 , and the charge/discharge overpotential of SiSe 2 is less than 0.46 V. The main products are NaO 2 and Na 2 O 2 for Na−O 2 battery, and the charge/discharge overpotentials are less than 0.73 V. There is only one catalytic product of K−O 2 battery, which is KO 2 . Specially, the charge/discharge overpotential of Si 2 Se 2 is significantly low, only 0.31 V for K−O 2 battery. In addition, we found that neither Si 2 Se 2 nor SiSe 2 promoted the formation of the side product Li 2 CO 3 /Na 2 CO 3 or caused the decomposition of the dimethyl sulfoxide electrolyte, suggesting that Si 2 Se 2 and SiSe 2 can effectively improve the reversible cycle life of AM−O 2 batteries.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretically Evaluating Two-Dimensional Tetragonal Si₂Se₂ and SiSe₂ Nanosheets as Cathode Catalysts for Alkali Metal–O₂ Batteries

Wang,

Zhang,

Pan

et al. 2023

J. Phys. Chem. C

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Theoretical study on catalytic performance of Ti2B monolayer as cathodes of Li-O2 and Na-O2 batteries promoted by surface functionalization

Wu,

2024

Applied Surface Science

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Rational Design of Novel Single-Atom Catalysts of Transition-Metal-Doped 2D AlN Monolayer as Highly Effective Electrocatalysts for Nitrogen Reduction Reaction

Shen,

Zhang

2024

Molecules

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The single-atom catalysts (SACs) for the electrocatalytic nitrogen reduction reaction (NRR) have garnered significant attention in recent years. The NRR is regarded as a milder and greener approach to ammonia synthesis. The pursuit of highly efficient and selective electrocatalysts for the NRR continues to garner substantial interest, yet it poses a significant challenge. In this study, we employed density functional theory calculations to investigate the stability and catalytic activity of 29 transition metal atoms loaded on the two-dimensional (2D) AlN monolayer with Al monovacancy (TM@AlN) for the conversion of N2 to NH3. After screening the activity and selectivity of NRR, it was found that Os@AlN exhibited the highest activity for NRR with a very low limiting potential of −0.46 V along the distal pathway. The analysis of the related electronic structure, Bader charge, electron localization function, and PDOS revealed the origin of NRR activity from the perspective of energy and electronic properties. The high activity and selectivity towards the NRR of SACs are closely associated with the Os-3N coordination. Our findings have expanded the scope of designing innovative high-efficiency SACs for NRR.

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Bilayer tetragonal AlN nanosheets as potential cathodes for Li–O₂ batteries

Abstract: Li-O2 batteries are considered promising electrochemical energy storage devices due to their high specific capacity and low cost. However, this technology currently has two serious problems: low round-trip efficiency and...

Cited by 3 publications

References 62 publications

Theoretically Evaluating Two-Dimensional Tetragonal Si₂Se₂ and SiSe₂ Nanosheets as Cathode Catalysts for Alkali Metal–O₂ Batteries

Theoretically Evaluating Two-Dimensional Tetragonal Si₂Se₂ and SiSe₂ Nanosheets as Cathode Catalysts for Alkali Metal–O₂ Batteries

Theoretical study on catalytic performance of Ti2B monolayer as cathodes of Li-O2 and Na-O2 batteries promoted by surface functionalization

Rational Design of Novel Single-Atom Catalysts of Transition-Metal-Doped 2D AlN Monolayer as Highly Effective Electrocatalysts for Nitrogen Reduction Reaction

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Bilayer tetragonal AlN nanosheets as potential cathodes for Li–O2 batteries

Abstract: Li-O2 batteries are considered promising electrochemical energy storage devices due to their high specific capacity and low cost. However, this technology currently has two serious problems: low round-trip efficiency and...

Cited by 3 publications

References 62 publications

Theoretically Evaluating Two-Dimensional Tetragonal Si2Se2 and SiSe2 Nanosheets as Cathode Catalysts for Alkali Metal–O2 Batteries

Theoretically Evaluating Two-Dimensional Tetragonal Si2Se2 and SiSe2 Nanosheets as Cathode Catalysts for Alkali Metal–O2 Batteries

Theoretical study on catalytic performance of Ti2B monolayer as cathodes of Li-O2 and Na-O2 batteries promoted by surface functionalization

Rational Design of Novel Single-Atom Catalysts of Transition-Metal-Doped 2D AlN Monolayer as Highly Effective Electrocatalysts for Nitrogen Reduction Reaction

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Bilayer tetragonal AlN nanosheets as potential cathodes for Li–O₂ batteries

Theoretically Evaluating Two-Dimensional Tetragonal Si₂Se₂ and SiSe₂ Nanosheets as Cathode Catalysts for Alkali Metal–O₂ Batteries

Theoretically Evaluating Two-Dimensional Tetragonal Si₂Se₂ and SiSe₂ Nanosheets as Cathode Catalysts for Alkali Metal–O₂ Batteries