Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

URI permanent per a aquesta col·leccióhttps://hdl.handle.net/2445/121047

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Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
(Elsevier B.V., 2021-02-15) Alonso Benito, Gerard; Gamallo Belmonte, Pablo; Rincón, Cristina; Sayós Ortega, Ramón
The correct description of crude oil/water interfaces is a very complex and an important task, particularly to the oil industry, whosemain difficulty relies on understanding how the interfacial properties (i.e., interfacial tension and interfacial accumulation) of the systemare affected by a very large number of components. To give some additional insight to the oil/water interfacial behavior, eleven oil/water mixtures (i.e., six binary, four ternary and a quaternary mixture) have been modeled through atomistic molecular dynamics simulations at laboratory conditions. All mixtures were built with a model oil based on dodecane, toluene, quinoline and a naphthenic acid, to represent the saturated, aromatic, basic resin and acid resin fractions, respectively. The results from this contribution show that interfacial tensions can be correlated to interfacial accumulation, which can be used as good starting point in predicting interfacial properties of oil mixtures. Additionally, the interfacial properties of mixtures behave similarly to the most polar pure oil/water interface, while all other compounds stay in the oil bulk as spectators. This behavior raises the question of whether using common n-alkane oils is a good enough approximation for modeling the interfacial properties of crude oils.
Limitations of free energy diagrams to predict the catalytic activity: the reverse water gas shift reaction catalyzed by Ni/TiC
(Academic Press, Elsevier, 2023) Lozano-Reis, Pablo; Prats Garcia, Hèctor; Sayós Ortega, Ramón; Illas i Riera, Francesc
The temporal evolution at the catalyst surface is a result of an intricate interplay between all involved microscopic events such as adsorption, desorption, diffusion, and bond breaking/formation steps, and the interaction with the surrounding environment. By properly including these effects, kinetic Monte Carlo (kMC) simulations can accurately describe the complexity of real catalysts, unravel the dominant reaction mechanisms and provide fundamental understanding towards the rational design of novel catalysts. In this work, we combine density functional theory (DFT) calculations, statistical thermodynamics and kMC simulations to study the reverse water–gas shift (RWGS) reaction on Ni/TiC, a bifunctional catalyst. The predictions from DFT energy profiles do not coincide with the outcome of the kMC simulations, evidencing the limitations of the former, especially in including the effect of coverage of surface species, which plays a crucial role. The kMC simulations results are in remarkable agreement with the experimental data, proving that the kMC simulations are able to describe the complex chemistry of the RWGS reaction on a bifunctional catalyst.
Time-optimal control of a solid-state spin amidst dynamical quantum wind
(Springer Nature, 2024-11-05) Albareda, Guillermo; Guo, Guang-Can; Sun, Fang-Wen; Dong, Yang; Jiang, Wang; Gao, Xue-Dong; Yu, Cui; Liu, Yong; Zhang, Shao-Chun; Chen, Xiang-Dong; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.; Sentis, Gael; Ramos, Ramon
Time-optimal control holds promise across the full spectrum of quantum technologies, where the rapid generation of unitary gates and state transformations is crucial to mitigate decoherence effects. In practical scenarios, quantum systems are always immersed in an external time-dependent field or potential, either owing to the inevitable influence of the environment or as a sought-after effect for enhanced coherence. The challenge then lies in finding the time-optimal approach to navigate quantum systems amidst dynamical ambient Hamiltonians, a pursuit that has proven elusive thus far. We showcase the implementation of arbitrary quantum state transformations and a universal set of single-qubit gates under a background Landau-Zener Hamiltonian. Leveraging the favorable coherence properties of timedomain Rabi oscillations, we achieve velocities surpassing the Mandelstam-Tamm quantum speed limit and significantly lower energy costs than those incurred by conventional quantum control techniques. These findings highlight a promising pathway to expedite and economize high-fidelity quantum operations.
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments
(Royal Society of Chemistry, 2022) Sanchez-Mansilla, Aitor; Sousa Romero, Carmen; Kathir, R. K.; Broer, Ria; Straatsma, T. P.; de Graaf, Coen
Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method. The first is based on shifting the diagonal matrix elements of the NOCI matrix, while the second incorporates the dynamic correlation explicitly in the fragment wave functions used to construct the many-electron basis functions of the NOCI. The two approaches are illustrated for the calculation of the electronic coupling relevant in singlet fission and the coupling of spin moments in organic radicals. Comparison of the calculated diabatic couplings, the NOCI energies and wave functions shows that dynamic electron correlation is not only efficiently but also effectively incorporated by the shifting approach and can largely affect the coupling between electronic states. Also, it brings the NOCI coupling of the spin moments in close agreement with benchmark calculations.
Modeling nitrogen recovery and water transport in gas-permeable membranes
(Elsevier, 2025-02) Da Silva, C.; Serra Toro, Andreu; Pelizzaro, V.; Valentino, Francesco; Astals Garcia, Sergi; Mas i Pujadas, Francesc; Dosta Parras, Joan
This study presents a new modeling approach for nitrogen recovery in gas-permeable membrane (GPM) con- tactors, including both ammonia and water transport dynamics. A distinct feature of the model is its capacity to model water transport across the membrane, which has been overlooked in most publications. Osmotic pressure differences are used to predict the behavior of ammonia and water transport in the GPM contactor. Experiments carried out to develop, test and calibrate the model examined the dynamics of ammonia and water transport through the GPM contactor at various nitrogen concentrations. Specifically, the GPM contactor was tested for nitrogen recovery from high-strength synthetic wastewaters (2.4–10.6 g N/L) at 35 ◦C and at pH 9. The initial volume of the trapping solution (diluted H2SO4) was 10 times lower than that of the synthetic wastewater, aiming to concentrate the recovered nitrogen. The estimated ammonia transport constant (Km) ranged between (1.2 - 2.1)⋅10–6 m/s and water transport constant Kw between (2.8 - 8.2)⋅10–10 m/(s bar). Numerical determi- nation of the model parameters revealed high R2 values, demonstrating strong agreement with experimental data.
Exploring the photoactive properties of promising MXenes for water splitting
(Royal Society of Chemistry, 2024-11-19) Ontiveros Cruz, Diego; Viñes Solana, Francesc; Sousa Romero, Carmen
The photoactive properties and effectiveness of a selected group of ten terminated MXenes—Sc2CT2, Y2CT2 (T = Cl, Br, S, and Se), Y2CI2 and Zr2CO2—has been deeply studied by means of density functional theory (DFT). Here it is demonstrated that the studied MXenes exhibit robust energetic and dynamical stability, having all an indirect bandgap, while most of them with values within the visible spectrum, and also exhibiting suitable band alignment for the water splitting reaction. The charge density distribution of the valence band maximum (VBM) and conduction band minimum (CBM) is found to be separated across different layers with low overlaps, below 30%. Most MXenes present high charge carrier mobilities with favourable electron–hole disparities, with Sc2CBr2 also presenting directional charge carrier transport. Additionally, these materials show strong optical absorption (∼105 cm−1) in the visible spectrum, translating to promising solar-to-hydrogen (STH) efficiency theoretical limits, up to 23%. Overall, the combination of all these features positions MXenes among the optimal materials for efficient photocatalytic water splitting.
Understanding Kinetically Controlled Spin Transitions in Bistable Spin Crossover Materials
(Royal Society of Chemistry, 2023) Vela Llausí, Sergi; Fumanal Quintana, María; Sousa Romero, Carmen
Spin crossover (SCO) materials can be kinetically trapped in a photo-excited metastable state in the so-called LIESST and reverse-LIESST processes. Under these conditions, SCO molecules are excellent light-responsive bistable molecular switches. However, above a certain temperature (TLIESST and Tr-LIESST, respectively), the relaxation to the ground state becomes favorable and their bistability is suppressed. Understanding the mechanism of these processes, and being able to predict their kinetics, is key to designing SCO switches that are able to operate at room temperature. Herein, we reveal the mechanism of thermally induced spin transitions of the [FeII(1-bpp)2]2+ SCO complex, and we predict its TLIESST (as well as its T1/2) with unprecedented accuracy. This is possible here thanks to the efficient reconstruction of the low-spin (LS, S = 0), high-spin (HS, S = 2) and intermediate (IS, S = 1) state Free energy surfaces (FESs) with ab initio and machine-learning methods, and the characterization of the minimum energy crossing points (MECPs) connecting those FESs. This approach paves the way for the systematic investigation of molecular features determining the mechanism of kinetically controlled transitions in SCO materials, as well as their temperature-dependent rate constants.
MXgap: A MXene Learning Tool for Bandgap Prediction
(American Chemical Society, 2025-08-05) Ontiveros Cruz, Diego; Vela Llausí, Sergi; Viñes Solana, Francesc; Sousa Romero, Carmen
The increasing demand for clean and renewable energy has intensified the exploration of advanced materials for efficient photocatalysis, particularly for water splitting applications. Among these materials, MXenes, a family of two-dimensional (2D) transition metal carbides and nitrides, have shown great promise. This study leverages machine learning (ML) to address the resource-intensive process of predicting the bandgap of MXenes, which is critical for their photocatalytic performance. Using an extensive data set of 4356 MXene structures, we trained multiple ML models and developed a robust classifier-regressor pipeline that achieves a classification accuracy of 92% and a mean absolute error (MAE) of 0.17 eV for bandgap prediction. This framework, implemented in an open-source Python package, MXgap, has been applied to screen 396 La-based MXenes, identifying six promising candidates with suitable band alignments for water splitting whose optical properties were further explored via optical absorption and solar to-hydrogen (STH) efficiency. These findings demonstrate the potential of ML to accelerate MXene discovery and optimization for energy applications.
Computational Study of a Copper-Catalyzed Synthesis of Fluoroalcohols from Alkylboranes and Ketones
(American Chemical Society, 2025-09-03) Gómez-Mudarra, Francisco A.; Aullón López, Gabriel; Jover Modrego, Jesús
Fluoroalcohols are a class of organic compounds containing one or more fluorine atoms together with an alcohol group in their molecular structure. These fluorinated species have a wide range of applications due to their unique properties and are used in medicine and electronics. Herein, we propose a new synthetic procedure, promoted by a copper(I) catalyst, for preparing fluoroalcohols from alkylboranes and symmetric ketones. The reaction has been computationally explored to propose a plausible mechanism, which allows identifying the rate-limiting step and quantitatively evaluating the electronic effects of each substrate on the overall reactivity. These DFT calculations suggest that the combination of electron-poor ketones with electron-rich alkylboranes produce the most efficient catalytic systems for preparing fluoroalcohols. Microkinetic modeling of the studied systems allow the prediction of the activation barrier limit to achieve fully functional reactions and multilinear regression techniques provide a methodology to estimate the overall reaction barriers in a simple manner, opening the way for proposing new catalytic systems.
Kinetico-mechanistic insights into the photodynamic process of AuI complexes with the CNC6H4NNC6H5 (iso-Ph) azobenzene ligand
(Royal Society of Chemistry, 2025-01) Raïch Panisello, Ot; Jover Modrego, Jesús; Puigjaner, Cristina; Ferrer García, Montserrat; Martínez López, Manuel, 1957-
A family of neutral isocyanide monoazo AuI complexes [AuCl(iso-Ph)], [Au(C6F5)(iso-Ph)] and [Au(C[triple bond, length as m-dash]Cpy)(iso-Ph)] (iso-Ph being CN–C6H4–N[double bond, length as m-dash]N–Ph) and a closely related cationic bisazo symmetrical derivative, [Au(iso-Ph)2](OTf), have been prepared. All the compounds have been structurally characterized using the conventional techniques HRMS, NMR, UV-Vis and IR spectroscopy. Moreover, the structure of the [AuCl(iso-Ph)] compound has been determined by XRD. These compounds undergo more efficient trans-to-cis photoisomerisation upon irradiation at 365 nm than that of the free iso-Ph ligand. The reverse cis-to-trans thermal process has been investigated using different solvents, temperatures and pressures to determine the values of the activation parameters and thus, the corresponding isomerisation mechanism. A change in the operating mechanism (from charge-separated rotational to inversional) has been observed upon going from the monoazo to the bisazo compounds. This effect has been attributed to the difference in the electronic density at the AuI centre in the transition state between the unsymmetrical and the symmetrical species.
A versatile luminescent probe for sensing and monitoring amyloid proteins
(Elsevier B.V., 2024-12-01) Vázquez Bigas, Guillem; Espargaró Colomé, Alba; Caballero Hernández, Ana Belén; Di Pede Mattatelli, Ania; Busquets i Viñas, Ma. Antonia; Nawrot, Daria; Sabaté Lagunas, Raimon; Nicolás Galindo, Ernesto; Juárez Jiménez, Jordi; Gámez Enamorado, Patrick
A modified lysine residue containing an environment-sensitive moiety was prepared through a straightforward synthesis, and its fluorescent properties were examined. The new fluorescent sensor, DMN-BocK, can monitor amyloid aggregation processes associated with neurodegenerative diseases such as Alzheimer’s or Parkinson’s. DMN-BocK offers advantages over classical amyloid-specific dyes like Thioflavins or Congo Red because it is (1) available to detect a broader range of amyloid structures; (2) useful both in vitro and in cellulo; (3) capable of differentiating amyloid structures, providing information on the binding site microenvironment; and (4) a synthon than can be incorporated into protein sequences to gain further structural information. Our findings suggest that DMN-based amino-acid probes have a strong potential to become a sensor of choice for in vitro and in cellulo studies of amyloid aggregation in drug discovery assays.
New series of mononuclear β-diketonate cerium(iii) field induced single-molecule magnets
(Royal Society of Chemistry, 2024-05-08) Tubau Ribot, Ànnia; Gómez Coca, Silvia; Speed Castro, Saskia; Font Bardia, Ma. Mercedes; Vicente Castillo, Ramón
Five new β-diketonate Ce3+ mononuclear complexes, [Ce(Btfa)3(H2O)2] (1), [Ce(Btfa)3(phen)] (2), [Ce (Btfa)3(bipy)] (3), [Ce(Btfa)3(terpy)] (4) and [Ce(Btfa)3(bathophen)(DMF)] (5), where Btfa− = 4,4,4-trifluoro-1- phenyl-1,3-butanedionate, phen = 1,10-phenanthroline, bipy = 2,2’-bipyridyl, terpy = 2,2’:6’,2’’-terpyridine and bathophen = 4,7-diphenyl-1,10-phenanthroline, have been synthesized and structurally characterized through X-ray diffraction of single crystals. The central Ce3+ atom displays a coordination number of 8 for 1, 2 and 3 and of 9 for 4 and 5. Under a 0 T external magnetic field, none of the given compounds exhibits single molecule magnet (SMM) behaviour. However, a small magnetic field, between 0.02 and 0.1 T, is enough for all the compounds to exhibit slow relaxation of the magnetization. A comprehensive magnetic analysis, with experimental magnetic data and ab initio calculations, was undertaken for all the complexes, and the study highlights the significance of the different spin relaxation mechanisms that must be considered for a Ce3+ lanthanide ion.
A Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation.
(American Chemical Society, 2024-09-20) Betkhoshvili, Sergi; Poater i Teixidor, Jordi; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.
In this work, we explore the series of diradical(oid)s based on 2,2′-(5,11-dihydroindolo[3,2-b]carbazole-3,9-diyl)-dimalononitrile (further referred to as PH). Hydrogen atoms in the central benzenoid (CB) ring of PH are substituted by the seriesof substituents with various lengths of π-conjugated chain and electron-donating or electron-withdrawing properties to study howthey modulate the diradical character of the parent compound. The diradical character of molecules increases up to 88−89% by twogroups doubly bonded to both sides of the CB ring of PH in para relative positions. This breaks the direct π-conjugation betweenunpaired electrons that gives rise to two radical centers and restricts the minimal polyradical identity of the compound todiradical. We show that diradicals and tetraradicals can be designed, and their polyradical character can be modulated by controlling the topology of π-conjugation as long as there is sufficient aromatic stabilization. Henceforth, the bridge between diradicals and tetraradicals is established, leading to the tetraradical(oid) molecule, which has been predicted to have narrow low-spin to high-spin energy gaps in our recent Letter.
Ferrofluid-based bioink for 3d printed skeletal muscle tissues with enhanced force and magnetic response
(John Wiley & Sons, 2025-06-25) Fuentes Llanos, Judith; Guix Noguera, Maria; Cenev, Zoran M.; Bakenecker, Anna; Ruiz González, Noelia; Beaune, Grégory; Timonen, Jaakko V. I.; Sánchez Ordóñez, Samuel; Magdanz, Veronika
3D printing has emerged as a transformative technology in several manufacturing processes, being of particular interest in biomedical research for allowing the creation of 3D structures that mimic native tissues. The process of tissue 3D printing entails the construction of functional, 3D tissue structures. In this article, the integration of ferrofluid consisting of iron oxide nanoparticles into muscle cell-laden bioink is presented to obtain a 3D printed magnetically responsive muscle tissue, i.e., the ferromuscle. Using extrusion-based methods, the seamless integration of biocompatible ferrofluids are achieved to cell-laden hydrogels. The resulting ferromuscle tissue exhibits improved tissue differentiation demonstrated by the increased force output upon electrical stimulation compared to muscle tissue prepared without ferrofluid. Moreover, the magnetic component originating from the iron oxide nanoparticles allows magnetic guidance, as well as good cytocompatibility and biodegradability in cell culture. These findings offer a new versatile fabrication approach to integrate magnetic components into living constructs, with potential applications as bioactuators and for future integration in smart, functional muscle implants.
Field-Induced Slow Relaxation of the Magnetization in Two Families of [MIILnIII] Complexes
(American Chemical Society, 2024-07-03) Costa Villén, Ernesto; Font Bardia, Ma. Mercedes; Mayans Ayats, Júlia; Escuer Fité, Albert
A family of discrete dinuclear complexes [MIILnIII] (M = Cu, Ni and Ln = Ce, Gd, Tb, Dy, Er, Yb) has been synthesized from the use of the compartmental Schiff base ligand H4L (3,3′-((1E,1′E)-(ethane-1,2-diylbis- (azaneylylidene)) bis(methaneylylidene))bis(benzene-1,2-diol)), obtained from the condensation of ethylenediamine and 2,3-dihydroxybenzaldehyde. All of the complexes have been structurally and magnetically characterized. The dynamic magnetic measurements show that the [CuIILnIII] and [NiIILnIII] derivatives exhibit ac response as a function of the d-cation. Noteworthily, the isotropic GdIII complexes exhibit a slow relaxation of magnetization.
Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles
(American Chemical Society, 2024-08-06) Recio-Poo, Miguel; Morales García, Ángel; Illas i Riera, Francesc; Bromley, Stefan Thomas
Ab initio atomistic thermodynamics (AIAT) has become an indispensable tool to estimate Gibbs free energy changes for solid surfaces interacting with gaseous species relative to pressure (p) and temperature (T). For such systems, AIAT assumes that solid vibrational contributions to Gibbs free energy differences cancel out. However, the validity of this assumption is unclear for nanoscale systems. Using hydrated titania nanoparticles (NPs) as an example, we estimate the vibrational contributions to the Gibbs free energy of hydration (ΔGhyd(T,p)) for arbitrary NP size and degree of hydration. Comparing ΔGhyd(T,p) phase diagrams for NPs when considering these contributions (AIATnano) relative to a standard AIAT approach reveals significant qualitative and quantitative differences, which only become negligible for large systems. By constructing a size-dependent ΔGhyd(T,p) phase diagram, we illustrate how our approach can provide deeper insights into how nanosytems interact with their environments, with many potential applications (e.g., catalytic nanoparticles, biological colloids, nanoparticulate pollutants).
An Extension of the Stern–Volmer Equation for Thermally Activated Delayed Fluorescence (TADF) Photocatalysts
(American Chemical Society, 2024-10-11) Limburg, Bart
Fluorescence quenching experiments are essential mechanistic tools in photoredox catalysis, allowing one to elucidate the first step in the catalytic cycle that occurs after photon absorption. Thermally activated delayed fluorescence (TADF) photocatalysts, however, yield nonlinear Stern–Volmer plots, thus requiring an adjustment to this widely used method to determine the efficiency of excited state quenching. Here, we derive an extension of the Stern–Volmer equation for TADF fluorophores that considers quenching from both the singlet and triplet excited states and experimentally verify it with fluorescence quenching experiments using the commonly employed TADF-photocatalyst 4CzIPN, and multiple-resonance TADF-photocatalyst QAO with three different quenchers in four solvents. The experimental data are perfectly described by this new equation, which in addition to the Stern–Volmer quenching constants allows for the determination of the product of intersystem and reverse intersystem crossing quantum yields, a quantity that is independent of the quencher.
Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley-Rideal Reactions
(American Chemical Society, 2024-02-16) Lozano-Reis, Pablo; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; Illas i Riera, Francesc
A detailed multiscale study of the mechanism of CO2 hydrogenation on a well-defined Ni/CeO2 model catalyst is reported that couples periodic density functional theory (DFT) calculations with kinetic Monte Carlo (kMC) simulations. The study includes an analysis of the role of Eley–Rideal elementary steps for the water formation step, which are usually neglected on the overall picture of the mechanism, catalytic activity, and selectivity. The DFT calculations for the chosen model consisting of a Ni4 cluster supported on CeO2 (111) show large enough adsorption energies along with low energy barriers that suggest this catalyst to be a good option for high selective CO2 methanation. The kMC simulations results show a synergic effect between the two 3-fold hollow sites of the supported Ni4 cluster with some elementary reactions dominant in one site, while other reactions prefer the another, nearly equivalent site. This effect is even more evident for the simulations explicitly including Eley–Rideal steps. The kMC simulations reveal that CO is formed via the dissociative pathway of the reverse water–gas shift reaction, while methane is formed via a CO2 → CO → HCO → CH → CH2 → CH3 → CH4 mechanism. Overall, our results show the importance of including the Eley–Rideal reactions and point to small Ni clusters supported on the CeO2 (111) surface as potential good catalysts for high selective CO2 methanation under mild conditions, while very active and selective toward CO formation at higher temperatures.
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
(American Chemical Society, 2024-02-08) Sousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc
The analysis of the C(1s) and O(1s) core-level binding energies (CLBEs) of selected molecules computed by means of total energy Hartree–Fock (ΔSCF-HF) differences shows that in some cases, the calculated values for the C(1s) are larger than the experiment, which is unexpected. The origin of these unexpected errors of the Hartree–Fock ΔSCF BEs is shown to arise from static, nondynamical, electron correlation effects which are larger for the ion than for the neutral system. Once these static correlation effects are included by using complete active space self-consistent field (CASSCF) wave functions that include internal correlation terms, the resulting ΔSCF BEs are, as expected, smaller than measured values.
Unveiling the synergy between surface terminations and Boron configuration in Boron-based Ti3C2 MXenes electrocatalysts for Nitrogen reduction reaction
(American Chemical Society, 2024-10-03) Meng, Ling; Viñes Solana, Francesc; Illas i Riera, Francesc
The performance of B-containing Ti3C2 MXenes as catalysts for the nitrogen reduction reaction (NRR) is scrutinized using density functional theory methods on realistic models and accounting for working conditions. The present models include substituted and adsorbed boron along with various mixed surface terminations, primarily comprising −O and −OH groups, while considering the competitive hydrogen evolution reaction (HER) as well. The results highlight that substituted and low-coordinate adsorbed boron atoms exhibit a very high N2 adsorption capability. For NRR, adsorbed B atoms yield lower limiting potentials, especially for surfaces with mixed −O/–OH surface groups, where the latter participate in the reaction lowering the hydrogenation reaction energy costs. The NRR does also benefit of having B adsorbed on the surface which on moderate −OH terminated model displays the lowest limiting potential of −0.83 V, competitive to reference Ru and to HER. The insights derived from this comprehensive study provide guidance in formulating effective MXene-based electrocatalysts for NRR.

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