B N counterpart of biphenylene network: A theoretical investigation

Ma, Xuedan; Tian, Zhen-Wei; Jia, Ran; Bai, Fu‐Quan

doi:10.1016/j.apsusc.2022.153674

Cited by 18 publications

(11 citation statements)

References 48 publications

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“…where ε represents the energy and ρ ε ð Þ denotes the projected density of states onto the d orbitals of the doped TM atoms [38]. S1, which is consistent with the previous report [23]. The bi-BN has four doping sites of TM, namely B1, B2, N1 and N2, as shown in Figure S1A.…”

Section: Methodssupporting

confidence: 84%

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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Section: Methodssupporting

confidence: 84%

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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“…Additionally, the energetic stability and synthetic difficulty of doped and defective C 3 Ns can also be preliminary verified by the cohesive energy. [42][43][44][45][46][47][48] The cohesive energy E coh is defined as E coh = (E tot À P n i E i )/N, where E tot , E i and n i represent the total energy of the defective or doped C 3 N monolayer, atomic energy and the amount of i atoms, and N is the total number of atoms present in the designed C 3 N monolayer, respectively. Before investigations of N 2 and CO 2 adsorption towards C 3 Ns, the isolated N 2 and CO 2 molecule structures were simulated in a large cubic cell of 15 Å in length.…”

Section: Calculation Methodsmentioning

confidence: 99%

Unravelling the adsorption and electroreduction performance of CO₂ and N₂ over defective and B, P, Si-doped C₃Ns: a DFT study

Wang

Liu

Yang

et al. 2023

Phys. Chem. Chem. Phys.

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“…Organoboron plays a crucial role in the field of optoelectronic materials applications [ 1 , 2 , 3 ]. Over the past few years, the emerging strategy of the incorporation of boron-nitrogen (BN) units into organic structures has been widely applied in optoelectronic devices, attracting great attention due to their interesting electronic and optical properties [ 4 , 5 ]. In 2011, Nakamura et al synthesized a series of BN-fused polycyclic aromatic compounds with high mobility, especially 4b-aza-12b-boradibenzo[g,p]chrysene, which predicted that BN-substituted aromatic hydrocarbons were potential candidates for organic electronic materials [ 6 ].…”

Section: Introductionmentioning

confidence: 99%

Incorporation of a Boron–Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells

Yang

Ding

et al. 2023

Molecules

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An organoboron small-molecular acceptor (OSMA) MB←N containing a boron–nitrogen coordination bond (B←N) exhibits good light absorption in organic solar cells (OSCs). In this work, based on MB←N, OSMA MB-N, with the incorporation of a boron–nitrogen covalent bond (B-N), was designed. We have systematically investigated the charge-transport properties and interfacial charge-transfer characteristics of MB-N, along with MB←N, using the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT). Theoretical calculations show that MB-N can simultaneously boost the open-circuit voltage (from 0.78 V to 0.85 V) and the short-circuit current due to its high-lying lowest unoccupied molecular orbital and the reduced energy gap. Moreover, its large dipole shortens stacking and greatly enhances electron mobility by up to 5.91 × 10−3 cm2·V−1·s−1. Notably, the excellent interfacial properties of PTB7-Th/MB-N, owing to more charge transfer states generated through the direct excitation process and the intermolecular electric field mechanism, are expected to improve OSCs performance. Together with the excellent properties of MB-N, we demonstrate a new OSMA and develop a new organoboron building block with B-N units. The computations also shed light on the structure–property relationships and provide in-depth theoretical guidance for the application of organoboron photovoltaic materials.

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B N counterpart of biphenylene network: A theoretical investigation

Cited by 18 publications

References 48 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

Unravelling the adsorption and electroreduction performance of CO₂ and N₂ over defective and B, P, Si-doped C₃Ns: a DFT study

Incorporation of a Boron–Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells

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B N counterpart of biphenylene network: A theoretical investigation

Cited by 18 publications

References 48 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

Unravelling the adsorption and electroreduction performance of CO2 and N2 over defective and B, P, Si-doped C3Ns: a DFT study

Incorporation of a Boron–Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells

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Unravelling the adsorption and electroreduction performance of CO₂ and N₂ over defective and B, P, Si-doped C₃Ns: a DFT study