The search for an efficient electrode material based on 2D materials for Li/Na-ion rechargable batteries is an emerging field of research in the recent times. By employing density functional theory (DFT) based calculations, we herein proposed a porous boron phosphide (p-BP) monolayer having superior electronic conductivity and enough thermodynamic stability as an excellent cathode material for Li/Na-ion batteries. We have analyzed the structure, stability, electronic structure of p-BP monolayer and addressed the adsorption of Li/Na atoms over the monolayer followed by the charge transfer and the chemical interaction between the alkali metal atom and the p-BP monolayer. The calculated diffusion energy barriers, are within the range of 0.031 to 0.495 eV. We have also measured the open circuit voltages of the studied systems that vary from 1.92 to 5.48 V, which supports the plausibility of an efficient cathode material. Finally, the Li storage capacity is found to be in between 689.4 and 931.96 mAh/g, while that of Na is in between 1378.8 to 1659.66 mAh/g. All these calculated results ensure that the p-BP monolayer is a promising new age cathode material for Li/Na-ion batteries.
One of the potential strategies to solve renewable energy shortage is to design low-cost efficient photocatalysts for water splitting to aid hydrogen and oxygen evolution reactions (HER and OER). Two-dimensional (2D) materials like MXenes and transition metal dichalcogenides (TMDs) have caught special attention owing to their unique optical, electrical, and mechanical properties, but come with issues like photocorrosion and poor charge separation. Bilayer vdW heterojunctions of suitable constitutive monolayers are coming up as a potential solution to these hazards, accredited to their tunable band gap and efficient charge separation. In this paper, we have investigated the possibility of Ti 2 CO 2 −WX 2 (X = S, Se, Te) vdW heterostructures to perform as Z-scheme photocatalysts by employing firstprinciple density functional calculations, and thereby, the Ti 2 CO−WSe 2 heterostructure has emerged as the most promising material for Z-scheme photocatalysis. Further, excited-state dynamics simulation reveals that the timescales of electron transfer and hole transfer are greater (1.13 and 1.22 ps, respectively) than the maximum time limit of the photogenerated electron−hole recombination (1.0 ps) owing to the weaker non-adiabatic coupling and electron−phonon coupling. This affirms the fact that photogenerated electrons and holes with greater redox ability are preserved to drive the photocatalytic pathway. In addition to that, the free energy calculations associated with the HER and OER processes entail that the processes occur spontaneously on the surface of the heterostructure without any co-catalyst. This establishes the Ti 2 CO−WSe 2 heterostructure as a potential mediator-free direct Z-scheme photocatalyst for overall water splitting.
Fixation of dinitrogen into ammonia is an essential biological process for the evolution of life, and at the same time ammonia is an essential component for many industrial processes, including fertilizers, plastics, and so on. NH 3 is also known as the best alternative to H 2 in fuel cells. However, due to chemical inertness, direct conversion of N 2 into NH 3 is not possible; a suitable catalyst is required. The century-old Haber−Bosch process, utilizing an Fe-based catalyst, is extremely energy-intensive and eco-unfriendly due to the consumption of fossil fuels. In recent years, huge development has taken place in the design and applications of suitable electro-and photocatalysts for artificial N 2 fixation. First-principles calculations have been considered as a powerful avenue for theoretical screening of promising catalysts through rational design and analysis of the plausible mechanisms or pathways of reactions. The present review focuses on recent theoretical developments of various unsupported nanoclusters and supported single-atom and cluster catalysts for application in electro-and photochemical N 2 reduction reactions. The support substrates include oxides, carbides, nitrides of metal-based 2D materials, porous carbonaceous materials, and metal-free 2D materials containing main-group elements like B, C, N, and P. Although some reviews have already been made, focusing on the research related to either electro-or photocatalytic N 2 fixation on different catalysts, here we give a comprehensive account of both electrochemical and photochemical nitrogen reduction reaction (NRR) activities and selectivities of various supported single-atom and polyatomic cluster catalysts. Additionally, a comparative assessment is made on the basis of free energy of adsorption, most favorable pathway, potential limiting step, and corresponding limiting potential of the NRR.
In search of an efficient solar energy harvester, we herein performed a time domain density functional study coupled with nonadiabatic molecular dynamics (NAMD) simulation to gain atomistic insight into the charge carrier dynamics of a graphitic carbon nitride (g-CN)–tungsten telluride (WTe2) van der Waals heterostructure. Our NAMD study predicted ultrafast electron (589 fs) and hole-transfer (807 fs) dynamics in g-CN/WTe2 heterostructure and a delayed electron–hole recombination process (2.404 ns) as compared to that of the individual g-CN (3 ps) and WTe2 (0.55 ps) monolayer. The ultrafast charge transfer is due to strong electron–phonon coupling during the charge-transfer process while comparatively weak electron–phonon coupling, sufficient band gap, comparatively lower nonadiabatic coupling (NAC), and fast decoherence time slow down the electron–hole recombination process. The NAMD results of exciton relaxation dynamics are valuable for insightful understanding of charge carrier dynamics and in designing photovoltaic devices based on organic–inorganic 2D van der Waals heterostructures.
Half metallic vanadium nitride nanoribbons with intrinsic ferromagnetism and 100% spin filtering efficiency.
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