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@article{WOS:001864875700001,
title = {Data-driven discovery and first-principles design of novel cathode
materials for sodium-ion batteries},
author = {Huu Doanh Nguyen and Minh Do Dang and Que Chi Chau and Tien Lam Pham and Phi Long Nguyen and Kostya S Novoselov and Laurent El Ghaoui and Phuong Nam Le Pham and Viet Bac T Phung},
doi = {10.1016/j.egyai.2026.100868},
times_cited = {0},
issn = {2666-5468},
year = {2026},
date = {2026-12-01},
journal = {ENERGY AND AI},
volume = {26},
publisher = {ELSEVIER},
address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS},
abstract = {Sodium-ion batteries have emerged as a promising alternative to
lithium-ion batteries because of the abundance of sodium resources.
However, their development remains constrained by the relatively low
capacity and insufficient structural stability of cathode materials such
as NaCrO2, while conventional trial-and-error approaches explore only a
small fraction of the available chemical space. This work develops an
integrated generative artificial intelligence and first-principles
workflow for identifying chromium-containing sodium cathode candidates.
A property-conditioned MatterGen model was fine-tuned using
approximately 12,000 density functional theory-relaxed sodium-containing
materials spanning several Na-M-M'-O chemical systems. The fine-tuned
model generated 56 chemically plausible structures, which were relaxed
using a graph neural network interatomic potential, assessed for
novelty, and screened according to the local coordination environments
of sodium and transition-metal sites. The screening narrowed the
candidate pool to 9 structures for firstprinciples validation. All
shortlisted compounds exhibited negative formation energies relative to
their elemental reference states, ranging from -2.747 to -0.773 eV/atom,
although this criterion alone does not establish ground-state stability.
Calculated average desodiation voltages ranged from 0.651 to 3.864 V.
Combined analysis of Bader charge change, local magnetic moments, and
electronic structures identified chromium-dominant cationic redox,
secondary-transition-metal-dominant cationic redox, mixed
cationic-anionic compensation, and oxygen-dominated charge compensation.
The resulting structures extend beyond conventional layered sodium
chromium oxide and include layered, disordered-rocksalt, and nonlayered
frameworks. These results demonstrate the potential of integrating
generative artificial intelligence, machine learning, and
quantummechanical simulations to expand the design space for sodium-ion
battery cathodes and provide a transferable framework for other
materials-discovery applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{WOS:001882214100001,
title = {Architected 3D carbon/rGO-CuxO nanointerfaces for selective CO2
electroreduction to liquid fuels},
author = {Konstantin G Nikolaev and Fei Chen and Pei Rou Ng and Artemii Ivanov and Xinyue Gao and Dmitrii Litvinov and Maciej Koperski and Qian Wang and Kostya S Novoselov and Daria V Andreeva},
doi = {10.1016/j.cej.2026.182029},
times_cited = {0},
issn = {1385-8947},
year = {2026},
date = {2026-11-01},
journal = {CHEMICAL ENGINEERING JOURNAL},
volume = {548},
publisher = {ELSEVIER SCIENCE SA},
address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND},
abstract = {Selective electrochemical carbon dioxide reduction (CO2RR) requires
simultaneous control of catalytic reaction pathways, interfacial
chemistry, and reactant transport across multiple length scales. Here,
we engineer a hierarchical three-dimensional (3D) Cu/CuxO-carbon
electrode that integrates these functions within a single architected
platform. Oxidative stabilization followed by pyrolysis preserves the
printed macroporous lattice while generating a conductive nitrogen-doped
carbon framework, with 1.0 mm struts providing a practical balance
between structural integrity, electrochemical accessibility, and
resistance. Graphene oxide (GO) functionalization and subsequent
cathodic Cu deposition simultaneously produce a defect-rich reduced
graphene oxide (rGO) interface and size-tunable Cu/CuxO nanoparticles.
Product selectivity is governed by the coupled effects of Cu
nanoparticle size, potential, and electrolyte pH. Intermediate-sized Cu
nanoparticles (32 nm) achieve a Faradaic efficiency (FE) of 66.9% for
ethanol at -0.6 V versus the reversible hydrogen electrode (RHE) and pH
6.8, whereas increasing the pH to 7.5 redirects the reaction toward
formate. This selectivity is consistent with competition between the
*OCHO-mediated C1 pathway and *CO-mediated carbon-carbon coupling
toward ethanol. Reaction-diffusion simulations show that the 3D
architecture maintains a mean normalized surface CO2 concentration of
0.932, compared with 0.611 for a planar electrode, increasing transport
effectiveness by 52.4%. These results establish a multiscale
electrode-engineering strategy in which catalyst nanostructure controls
reaction branching, the rGO interface regulates catalyst integration,
and 3D architecture sustains reactant availability.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{WOS:001876799200001,
title = {Nonequilibrium Interfacial Complexation Fibers With Programmable Ionic
Memory},
author = {Ting Li and Jia Hui Bong and Konstantin G Nikolaev and Hengrui Chen and Xinyue Wen and Panote Siriaraya and Noriaki Kuwahara and Nazmul Karim and Kostya S Novoselov and Daria V Andreeva},
doi = {10.1002/adma.74913},
times_cited = {0},
issn = {0935-9648},
year = {2026},
date = {2026-09-01},
journal = {ADVANCED MATERIALS},
publisher = {WILEY-V C H VERLAG GMBH},
address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY},
abstract = {Emulating learning and memory functions of biological systems in soft,
textile-compatible materials remains challenging, particularly for
artificial synapses that require both structural adaptability and
reliable ionic dynamics. Existing artificial synaptic devices
predominantly rely on membrane-based or multilayered architectures,
which complicate fabrication and limit scalability. Here, we report
multiscale interfacial polyelectrolyte complexation (IPC) fibers
fabricated via a one-step interfacial process, enabling programmable
fiber architectures with mechanical compliance and direct compatibility
with smart textile platforms. The IPC fibers exhibit hierarchical
structures spanning nanometer to micrometer length scales, promoting
confined ionic transport and slow relaxation dynamics within flexible,
thread-like conductors. As a result, fiber-based artificial synapses
display pronounced short-term plasticity with a tunable slow relaxation
time constant (tau 2), which spans several orders of magnitude and
reaches up to 40 min owing to multiscale ion trapping and migration.
Moreover, woven fiber arrays demonstrate both temporal and spatial
summation of synaptic responses, enabling time-dependent learning and
pixel-level memory encoding in IPC fiber arrays. The facile,
environmentally benign fabrication strategy, combined with intrinsic
structure-function coupling in IPC fibers, establishes a versatile
material and device platform for potential smart textiles, wearable
neuromorphic systems, and adaptive fabrics.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{WOS:001879512100001,
title = {Configurational-Entropy-Engineered Prussian Blue Analogue Cathodes for
Low-Temperature Semi-solid-state H2Batteries},
author = {Xiuquan Chen and Yuhua Zhao and Simin Hong and Xiaodong Rang and Xiang Cui and Kostya S Novoselov and Yajing Liu},
doi = {10.1021/acsenergylett.6c01803},
times_cited = {0},
issn = {2380-8195},
year = {2026},
date = {2026-09-01},
journal = {ACS ENERGY LETTERS},
publisher = {AMER CHEMICAL SOC},
address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
abstract = {Low-temperature proton transport kinetics remains a key limitation for
rechargeable H2 batteries. Herein, we report a
configurational-entropy-engineered
K1.36Mn0.6Fe0.1Co0.1Ni0.1Cu0.1[Fe(CN)6]0.61 & centerdot;square 0.39
& centerdot;1.2H2O (CEM0.6-PBA) cathode for semi-solid-state H2
batteries. Density functional theory calculations reveal that
configurational entropy tailors the electronic structure, optimizes
proton adsorption energetics, and lowers the proton migration barrier,
thereby improving both the thermodynamics and kinetics of proton
storage. In addition, an interconnected hydrogen-bonding network
facilitates rapid proton transport under subzero conditions. As a
result, the full cell delivers 155.9 mA h g- 1 and 125.2 W h kg- 1, with
71.9% capacity retention after 10,000 cycles. Notably, it exhibits
outstanding low-temperature performance, delivering 157.9, 128.3, and
80.0 mA h g-1 at -10, -30, and -40 degrees C, respectively, operating
down to -60 degrees C, and retaining 85.7 mA h g- 1 after 2900 cycles at
0.3 A g- 1 under -30 degrees C. This work establishes
configurational-entropy engineering as an effective strategy for
regulating proton-storage thermodynamics and kinetics in H2 batteries
under extreme conditions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{WOS:001827056100001,
title = {Unveiling α-MoO3 as a High-Index, Low-Loss Anisotropic Material:
Bridging the Gap From Mid-Infrared to Ultraviolet Nanophotonics},
author = {Adilet N Toksumakov and Dmitriy V Grudinin and Georgy A Ermolaev and Alexey P Tsapenko and Anton A Minnekhanov and Konstantin V Kravtsov and Nikolay V Pak and Arslan B Mazitov and Andrey A Vyshnevyy and Aleksandr S Slavich and Ivan A Kruglov and Gleb I Tselikov and Aleksey V Arsenin and Kostya S Novoselov and Valentyn S Volkov},
doi = {10.1002/adma.74228},
times_cited = {0},
issn = {0935-9648},
year = {2026},
date = {2026-09-01},
journal = {ADVANCED MATERIALS},
volume = {38},
number = {49},
publisher = {WILEY-V C H VERLAG GMBH},
address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY},
abstract = {Modern nanophotonics demands light manipulation at a subwavelength
scale, a capability historically constrained by the isotropic dielectric
response of conventional optical semiconductors. Here, we establish
alpha-MoO3 as a high-index, low-loss anisotropic material that bridges
the gap between mid-infrared polaritonics and short-wavelength
nanophotonics. Integrating spectroscopic ellipsometry, first-principles
calculations, and near-field optical microscopy, we determine its
broadband 250-1700 nm anisotropic optical constants and combine them
with a phonon model in mid-infrared to 30 & micro;m. While the
mid-infrared phonon polariton properties of alpha-MoO3 are well
established in the literature, the present work provides the first
experimental characterization of its complete anisotropic dielectric
tensor in the ultraviolet-to-near-infrared regime, conceptually bridging
these two spectral domains in which this material finds application. The
pronounced out-of-plane birefringence 0.35 suppresses evanescent
crosstalk beyond competing van der Waals (vdW) waveguide materials, and
the high in-plane anisotropy enables zero-order waveplates at
wavelengths as short as 325 nm. As a practical demonstration, we
prepared nanowaveguide which exhibits wavelength-selective light
guidance at visible range. Together, these results reposition alpha-MoO3
from a mid-infrared specific material to a versatile wide-bandgap
platform bridging mid-infrared polaritonics and ultraviolet-visible
nanophotonics.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}