A Review on the Recent Advances in Battery Development and Energy Storage Technologies

Journal of Renewable Energy, Год журнала: 2024, Номер 2024, С. 1 - 35

Опубликована: Май 8, 2024

Energy storage is a more sustainable choice to meet net-zero carbon foot print and decarbonization of the environment in pursuit an energy independent future, green transition, uptake. The journey reduced greenhouse gas emissions, increased grid stability reliability, improved access security are result innovation systems. Renewable sources fundamentally intermittent, which means they rely on availability natural resources like sun wind rather than continuously producing energy. Due its ability address inherent intermittency renewable sources, manage peak demand, enhance make it possible integrate small-scale systems into grid, essential for continued development decentralization generation. Accordingly, effective system has been prompted by demand unlimited supply energy, primarily through harnessing solar, chemical, mechanical Nonetheless, order achieve transition mitigate climate risks resulting from use fossil-based fuels, robust necessary. Herein, need better, devices such as batteries, supercapacitors, bio-batteries critically reviewed. their low maintenance needs, supercapacitors facilities, most notably Moreover, possess charging discharging cycles, high power density, requirements, extended lifespan, environmentally friendly. On other hand, combining aluminum with nonaqueous charge materials conductive polymers each material’s unique capabilities could be crucial batteries. In general, density key component battery development, scientists constantly developing new methods technologies existing batteries proficient safe. This will design that powerful lighter range applications. When there imbalance between (ESS) offer way increasing effectiveness electrical They also play central role enhancing reliability excellence networks can deployed off-grid localities.

Язык: Английский

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Spin–phonon coupling and magnetic relaxation in single-molecule magnets

Chemical Society Reviews, Год журнала: 2023, Номер 52(14), С. 4567 - 4585

Опубликована: Янв. 1, 2023

Electron–phonon coupling underlies many physical phenomena, but its microscopic origins are nuanced. This Review derives the spin–phonon interactions in molecules from first principles, and describes an implementation for molecular spin dynamics calculations.

Язык: Английский

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Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study

The Journal of Physical Chemistry Letters, Год журнала: 2024, Номер 15(2), С. 636 - 643

Опубликована: Янв. 11, 2024

Nonadiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such require underlying potential energy surfaces and couplings between them, calculated at chosen level of theory, yet this aspect is rarely assessed. Here, in combination with the popular trajectory surface hopping method, we use high-accuracy XMS-CASPT2 electronic structure as benchmark for assessing performances various post-Hartree–Fock methods (namely, CIS, ADC(2), CC2, CASSCF) exchange–correlation functionals (PBE, PBE0, CAM-B3LYP) TD-DFT/TDA context, using isomerization around double bond test case. Different relaxation pathways are identified, ability different reproduce their relative importance time scale discussed. The results show that multireference should be preferred, when studying nonadiabatic decay excited ground states. If not affordable, TD-DFT TDA hybrid ADC(2) efficient alternatives but overestimate nonradiative yield thus may miss deexcitation pathways.

Язык: Английский

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Identification of Unknown Inverted Singlet–Triplet Cores by High-Throughput Virtual Screening

Journal of the American Chemical Society, Год журнала: 2023, Номер 145(36), С. 19790 - 19799

Опубликована: Авг. 28, 2023

Molecules where the energy of lowest excited singlet state is found below triplet (inverted singlet-triplet molecules) are extremely rare. It particularly challenging to discover new ones through virtual screening because required wavefunction-based methods expensive and unsuitable for high-throughput calculations. Here, we devised a approach molecules be considered with advanced pre-selected increasingly more sophisticated filters that include evaluation HOMO-LUMO exchange integral approximate CASSCF A final set 7 candidates (0.05% initial 15 000) were verified possess inversion between states state-of-the-art multireference (MS-CASPT2). One them deemed particular interest it unrelated other proposals made in literature.

Язык: Английский

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Thermally Stable Terbium(II) and Dysprosium(II) Bis-amidinate Complexes

Journal of the American Chemical Society, Год журнала: 2023, Номер 145(51), С. 27993 - 28009

Опубликована: Ноя. 24, 2023

The thermostable four-coordinate divalent lanthanide (Ln) bis-amidinate complexes [Ln(Piso)2] (Ln = Tb, Dy; Piso {(NDipp)2CtBu}, Dipp C6H3iPr2-2,6) were prepared by the reduction of parent five-coordinate Ln(III) precursors [Ln(Piso)2I] Dy) with KC8; halide abstraction [H(SiEt3)2][B(C6F5)] gave respective [Ln(Piso)2][B(C6F5)]. All characterized X-ray diffraction, ICP-MS, elemental analysis, SQUID magnetometry, UV–vis-NIR, ATR-IR, NMR, and EPR spectroscopy ab initio CASSCF-SO calculations. These data consistently show that formally exhibit Ln(II) centers 4fn5dz21 n 8; Dy, 9) valence electron configurations. We simple assignments f–d coupling to either L–S or J–s schemes are an oversimplification, especially in presence significant crystal field splitting. coordination geometry is intermediate between square planar tetrahedral. Projecting from quaternary carbon atoms CN2 ligand backbones shows near-linear C···Ln···C arrangements. This results strong axial fields give effective energy barriers magnetic reversal 1920(91) K for Tb(II) analogue 1964(48) Dy(II), highest values observed mononuclear single-molecule magnets, eclipsing 1738 [Tb(C5iPr5)2]. tentatively attribute fast zero-field relaxation these at low temperatures transverse fields, resulting considerable mixing mJ states.

Язык: Английский

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The odd-number cyclo[13]carbon and its dimer, cyclo[26]carbon

Science, Год журнала: 2024, Номер 384(6696), С. 677 - 682

Опубликована: Май 9, 2024

Molecular rings of

Язык: Английский

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Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes

Journal of Chemical Theory and Computation, Год журнала: 2024, Номер 20(8), С. 3199 - 3217

Опубликована: Апрель 4, 2024

Convergence to the complete basis set (CBS) limit is analyzed for problem of spin-state energetics in mononuclear first-row transition metal (TM) complexes by taking under scrutiny a benchmark 18 energy differences between spin states 13 chemically diverse TM complexes. The performance conventional CCSD(T) and explicitly correlated CCSD(T)-F12a/b calculations approaching CCSD(T)/CBS limits systematically studied. An economic computational protocol developed based on CCSD-F12a approximation (here proposed) modified scaling perturbative triples term (T#). This recovers relative excellent agreement with reference (mean absolute deviation 0.4, mean signed 0.2, maximum 0.8 kcal/mol) enables performing canonical sized up ca. 50 atoms, which illustrated application heme-related metalloporphyrins. Furthermore, good transferability incompleteness error (BSIE) demonstrated computed using other wave function methods (MP2, CASPT2, CASPT2/CC, NEVPT2, MRCI + Q), justifies efficient focal-point approximations simplifies construction multimethod studies.

Язык: Английский

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A comprehensive approach for elucidating the interplay between 4fⁿ⁺¹ and 4fⁿ5d¹ configurations in Ln²⁺ complexes

Chemical Science, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

To advance our ability to control the electronic properties of divalent lanthanides, interplay between deformation densities, 4f interelectronic repulsion, and ligand field effects is discussed predict nature their ground states.

Язык: Английский

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A Cost‐Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light‐Driven Molecular Rotary Motor in Solution

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(2)

Опубликована: Янв. 11, 2025

ABSTRACT Light‐driven molecular rotary motors are nanometric machines able to convert light into unidirectional motions. Several types of have been developed better respond stimuli, opening new avenues for developing smart materials ranging from nanomedicine robotics. They great importance in the scientific research across various disciplines, but a detailed comprehension underlying ultrafast photophysics immediately after photo‐excitation, that is, Franck–Condon region characterization, is not fully achieved yet. For this aim, it first required rely on an accurate description at ab initio level system potential energy before performing any further step, dynamics. Thus, we present extensive investigation aimed accurately describing electronic structure low‐lying states (electronic layout) rotor region, belonging class overcrowded alkenes: 9‐(2‐methyl‐2,3‐dihydro‐1H‐cyclopenta[a]naphthalen‐1‐ylidene)‐9H‐fluorene. This was chosen since its very interesting more general understanding similar compounds used as rotors, where can be found (whose energetic interplay crucial dynamics) and presence different substituents tune HOMO‐LUMO gap. scope, employed theory levels within time‐dependent density functional framework, presenting also careful comparison adopting post Hartree–Fock methods characterizing conformations involved photocycle. Effects layout functionals, basis sets, environment descriptions, role dispersion correction were all analyzed detail. In particular, treatment solvent effects here considered depth, showing how implicit excited by testing both linear‐response state‐specific formalisms. As main results, chose two cost‐effective (accurate relatively cheap) ground state verified choosing these influence curvature via frequency analysis normal modes vibrations active Raman spectrum. theoretical survey step towards feasible characterization early stage solution during photoisomerization processes wherein multiple might populated upon radiation, leading future molecular‐level interpretation time‐resolved spectroscopies.

Язык: Английский

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Spin–Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS-CASPT2, and Triplet Excitation Yield Simulated via Trajectory Surface Hopping and Calibrated SA-CASSCF in 1,2-Dioxetane Derivatives

The Journal of Physical Chemistry A, Год журнала: 2025, Номер unknown

Опубликована: Янв. 26, 2025

The energy gaps, spin-orbit coupling (SOC), and admixture coefficients over a series of the configurations are evaluated by SA-CASSCF/6-31G, SA-CASSCF/6-31G*, SA-CASSCF/ANO-RCC-VDZP, MS-CASPT2/ANO-RCC-VDZP to reveal extent inaccuracy SA-CASSCF. By comparing mean absolute errors for gaps coefficient magnitudes (ACMs) measured between or SA-CASSCF/ANO-RCC-VDZP MS-CASPT2/ANO-RCC-VDZP, SA-CASSCF/6-31G is selected as electronic structure method in nonadiabatic molecular dynamics simulation. major components ACMs identified compared; we find that underestimated which verified reasonable triplet quantum yield simulated trajectory surface hopping calibrated SA-CASSCF/6-31G. magnitude singlet-triplet mixing positively correlates probability mixed singlet states, confirmed computed S-T transition probability.

Язык: Английский

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