Biphenylene with doping B/N as promising metal-free single-atom catalysts for electrochemical oxygen reduction reaction

Feng, Zhen; Zhang, Bingjie; Li, Renyi; Li, Fachuang; Guo, Zhanyong; Shu, Zheng; Su, Guang; Ma, Yaqiang; Tang, Yanan; Dai, Xianqi

doi:10.1016/j.jpowsour.2022.232613

Cited by 14 publications

(13 citation statements)

References 69 publications

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“…One can see that either a strong or a weak adsorption strength of OH* will lead to a weak ORR activity. Conversely, Au‐bi‐BN and Ag‐bi‐BN have medium adsorption strength to OH* and display excellent electrocatalytic activity of ORR, which is consistent with previous studies [32, 43]. The volcano curve correlation of the ORR overpotential (

ηORR

) with Δ G OH* can be established.…”

Section: Resultssupporting

confidence: 90%

Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions

Chen

Zhang

Jia

et al. 2023

Int J of Quantum Chemistry

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Searching for stable, highly effective and cost‐efficient catalysts for the oxygen reduction reaction (ORR) is important to addressing the energy crisis and environmental issues. A single atom embedded in two‐dimensional boron nitride materials is a viable candidate for the ORR to replace Pt‐based catalysts. Herein, by making use of density functional theory (DFT) simulations, we systematically study a novel two‐dimensional boron nitride materials (bi‐BN) embedded by 23 kinds of transition metal (TM) atoms ranging from Ti to Au as high activity single atom electrocatalyst for the ORR. According to the initial screening criteria (−4.92 eV < ΔGO* < 0 eV), 13 kinds of TM‐bi‐BN (TM = Ti, V, Cr, Mn, Fe, Co, Ni, Ru, Rh, Pd, Ag, Pt, Au) meet the criteria and are selected to study their ORR performance in this work. Our calculations indicate that Au‐bi‐BN has the most superior ORR performance with the lowest overpotential (0.43 V), which was lower than that of Pt (0.45 V) as ORR catalyst. The origin of the catalytic activity of the ORR is studied by the linear correlation between these oxygen‐containing intermediates, the volcanic curve, the d‐band center and the crystal orbital Hamilton populations. Ab Initio Molecular Dynamics simulation suggests that Au‐bi‐BN is thermodynamically stable at 300 K. Our results not only offer valuable insights into the utility of boron‐nitride materials as catalysts for ORR, but also facilitate the development of novel catalysts for ORR through improved comprehension of the material properties.

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ηORR

) with Δ G OH* can be established.…”

Section: Resultssupporting

confidence: 90%

Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions

Chen

Zhang

Jia

et al. 2023

Int J of Quantum Chemistry

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“…[34] This three-dimensional BP is an appropriate electrode material for sodium storage with a high capacity of 956 mAh g −1 , suitable average potential, insignificant volume expansion, and low diffusion energy barrier. Hydrogen storage, [35,36] gas sensors, [30,37,38] catalysts for electrochemical oxygen reduction reaction (ORR), [39] and hydrogen evolution reaction (HER) [40] are other attractive applications of BP. The electronic and optical properties of BP and modified BP were also studied by many scientists [31,41,42] which shows the importance of this structure in different scientific fields.…”

Section: Introductionmentioning

confidence: 99%

Biphenylene Nanotube: A Promising Anode Material for Sodium‐Ion Batteries

Vafaee

Moghaddam

Nasrollahpour

2023

Adv Materials Inter

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But still, there are many challenging questions about limited sources of lithium in the world, the high cost of lithium, lifetime, safety, and performance in lowtemperature. [9][10][11][12][13] Because of the extent of sodium resources in the world and the low price of this element compared with lithium, SIBs have attracted plenty of attention in EESs. [10,[14][15][16] So, trying to find, synthesize, or computational design suitable anode materials to improve SIBs is indispensable.The large radius of sodium ion (1.07 Å) compared with lithium ion (0.76 Å) can have a devastating effect on sodium storage and reaction kinetic. So, some materials, such as graphite, cannot be able to store sodium. [17,18] Like 2D materials, carbon nanotubes (1D materials) have a high surface/volume ratio and sodium storage capacity. Many researchers have considered nanotube-based anode materials because of their high energy density, proper cyclability, and high capacity. [18] Such as MXene/Carbon Nanotube Composite (421 mAh g −1 ), [19] pine-needle-like CuS (522 mAh g −1 ), [20] coreshell heterostructure of MWCNT@GONR (317.93 mAh g −1 ), [13] sodium titanate nanotubes (93 mAh g −1 ), [21] Sb@C coaxial nanotubes (407 mAh g −1 ), [22] N, P dual-doped carbon nanotube (180.3 mAh g −1 ), [23] MoS 2 @C Nanotubes (480 mAh g −1 ), [24] ZnSe/MWCNT composites (382 mAh g −1 ), [25] bismuth nanorods encapsulated in N-doped carbon nanotubes, [26] and nitrogendoped bamboo-like carbon nanotubes (270 mAh g −1 ), [27] etc.Biphenylene (BP) nanosheet, a nonbenzenoid carbon allotrope with an sp 2 framework, was synthesized in 2021 by Fan et al. [28] It has an orthorhombic lattice [29,30] that is composed of four, six, and eight atomic rings with metallic characters. [28,31] This structure and its derivatives were investigated by many researchers in different fields. Al-Jayyousi et al. [32] investigated BP and its defective structure as anchoring materials for lithium-sulfur batteries by density functional theory (DFT) calculations. They have indicated that with defect creation, the adsorption and migration of lithium polysulfide (LiPSs) are improved. Ferguson et al. [29] studied the lithium storage on BP nanosheets. They found that this structure shows acceptable volume changes and has high capacity as electrode material for LIBs. The dynamical, mechanical and thermal stability of BP was confirmed by Han et al. [33] They illustrated that the metallic feature, low diffusion energy barrier, and capacity of The properties of pristine and boron-doped biphenylene nanotubes (BPNT and BBPNT, respectively) as anode materials for sodium storage are studied using density functional theory (DFT). To this end, the electronic properties, adsorption energy, diffusion energy barrier, open-circuit voltage (OCV), and theoretical capacity are evaluated. The density of states calculations indicate that BPNT and BBPNT with zero band gap have a metallic character, which is critical for electron transferring in electrode materials. The calculation of adsorption energies sugges...

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“…Graphdiyne (GDY), as a member of two-dimensional (2D) carbon family, has also attracted wide interest as promising carbocatalysts since it was successfully synthetized in 2010 . The coexistence of sp- and sp 2 -hybridized carbon atoms endows GDY with novel properties, including uniformly located pores, high carrier mobility, abundant active sites, excellent chemical and mechanical stabilities, and particularly adjustable band structures, making it prominent EC and PEC activities toward overall water splitting. − Recently, Li and co-workers reported a series of GDY-supported EC catalysts for HER by introducing Cu, Co, Ni, and Fe atoms/particles into the GDYs, respectively. ,, As a result, all these GDY-based systems showed remarkable electrocatalytic performance and extraordinarily durability at all values of pH, which are even better than the commercial Pt/C. The OER performance of GDY had been further investigated by Zhao et al, where the sp-N and S atoms codoped GDY presented outstanding catalytic activity with a lower overpotential of 0.3 V for OER .…”

Section: Introductionmentioning

confidence: 99%

Nitrogen-Doped Triphenylene-Graphdiyne as Metal-Free Multifunctional (Photo)Electrocatalysts for Overall Water Splitting

Fan,

Wang,

Zhang

et al. 2023

ACS Appl. Nano Mater.

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Hydrogen (H 2 ) produced by electrochemical (EC) and photoelectrochemical (PEC) overall water splitting is regarded as promising clean energy technologies, while exploring low-cost and high-efficient catalysts remains a challenging task. Herein, we demonstrate the catalytic activities of nitrogen-doped triphenylenegraphdiyne (N@TP-GDY) monolayers using first principles calculations in combination with nonadiabatic molecular dynamics. Our results show that the introduction of sp/sp 2 -hybridized N atoms can greatly regulate the electronic structures of TP-GDY monolayer, presenting appealing bifunctional EC performance with low overpotentials of 0.06 and 0.49 V for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively. Meanwhile, the redox ability of the photogenerated electrons and holes in the N@TP-GDY systems is strong enough to drive HER and OER processes at acid and alkaline conditions, respectively. Moreover, the lifetime of the photogenerated carriers is greatly improved up to

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Biphenylene with doping B/N as promising metal-free single-atom catalysts for electrochemical oxygen reduction reaction

Cited by 14 publications

References 69 publications

Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions

Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions

Biphenylene Nanotube: A Promising Anode Material for Sodium‐Ion Batteries

Nitrogen-Doped Triphenylene-Graphdiyne as Metal-Free Multifunctional (Photo)Electrocatalysts for Overall Water Splitting

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