Intercluster reactions involving atomically precise noble metal nanoclusters (NCs) in solution, closely resembling reactions between mols., are important for exploring chem. on the nanoscale.The authors conducted reactions between [Ag₂₉(1,3-BDT)₁₂]^3- (1,3-BDT = 1,3-benzenedithiol) and center-doped [MAg₂₄(2,4-DMBT)₁₈]^q- (q = 1 for M = Ag, Au; and q = 2 for M = Pd, Pt; 2,4-DMBT = 2,4-dimethylbenzenethiol) NCs in solutionFor the first time, the authors report the formation of stable dimers, formed between two NCs with mixed metal-ligand interfaces.The dimeric species formed were [MAg_53-xBDT₁₂DMBT_18-y]^3- (x ≥ 0 and y ≥ 0), with 16 electrons in their valence shells.Here, the dimers were formed irresp. of the nature of the central atom in the NC, although the compositions were different depending on the central atom.These dimers were stable in solution for ~2 days.The dithiol-protected [Ag₂₉BDT₁₂]^3- part was more stable in the dimers, during fragmentation than the monothiol-protected [MAg₂₄DMBT₁₈]^q- part.UV/visible spectroscopic and mass spectrometric analyses, along with d. functional theory calculations, were used to understand the dimers.The authors' work highlighted the importance of the cluster interface in the stability of the dimer formed.Probing such stable dimers formed during intercluster reactions can help the authors understand the reaction mechanism in greater detail.

2025-02-01·International Journal of Electronics

Analysis and implementation of feedback linearisation controller for fuel cell-fed boost converter

作者: Punnya Priya, F. ; Ramya, K. ; Latha, K.

Fuel cell needs to be integrated with dc-dc boost converters to supply load at elevated voltages.Due to the presence of right half plane zero (RHPZ) in the output voltage to duty cycle transfer function of the boost converter and the nonlinear V-I characteristics of the fuel cell, it necessitates the usage of nonlinear controllers.This paper proposes an effective stabilizing feedback linearisation (FDBKLN) controller for fuel cell-fed boost converter to provide improved dynamic performance and tight voltage regulation for wide load variation.Performance of the controller has been tested in simulation using the developed tunable minimal order fuel cell model and validated through experiments for fuel cell-fed 600W boost converter.Stability of the proposed controller is also verified using Lyapunov theorem.

2025-01-08·ACS Applied Materials & Interfaces

High-Throughput Exploration of Ti–V–Nb–Mo Carbide MXenes Using Neural Network Potentials and Their Evaluation as Catalysts for Hydrogen Evolution Reaction

Article

作者: Rai, Beena ; Mudassir, Mohammed Wasay ; Goverapet Srinivasan, Sriram ; Mynam, Mahesh

Realization of a sustainable hydrogen economy in the future requires the development of efficient and cost-effective catalysts for its production at scale. MXenes (M_n+1X_n) are a class of 2D materials with 'n' layers of carbon or nitrogen (X) interleaved by 'n+1' layers of transition metal (M) and have emerged as promising materials for various applications including catalysts for hydrogen evolution reaction (HER). Their properties are intimately related to both their composition and their atomic structure. Recently, high entropy MXenes were synthesized, opening a vast compositional space of potentially stable and functionally superior materials. Detailed atomistic modeling enables us to systematically explore this extensive design space, which is otherwise infeasible in experiments. We have developed a Neural Network Potential (NNP) to model (Ti_xV_yNb_zMo_p)_n+1C_n MXenes (x+y+z+p = 1; n = 1,2,3) by training against Density Functional Theory (DFT) data in an active learning fashion. We then used the developed NNP to perform hybrid Monte Carlo-Molecular Dynamics (MC-MD) simulations to identify thermodynamically stable compositions and investigate the relative arrangement of transition metal atoms within and across layers. Thermodynamic stability increased with Mo content and its presence on the surface layer. We further investigated the catalytic performance of stable MXenes for the HER and observed that the center of the oxygen p-band (ε_p) correlated well with the energy of adsorption of a hydrogen atom ΔG(*H). Subsurface metal atoms significantly influenced the ΔG(*H) values at the surface via both ligand and strain effects. Our work expands the space of potentially stable MXene compositions, providing targets for synthesis and their evaluation in various applications.

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