Xiaoyang Shi
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View article: In situ electrodeposited porous Co<sub>3</sub>O<sub>4</sub> nanosheets on carbon cloth for high-performance bifunctional catalysis in zinc-air batteries
In situ electrodeposited porous Co<sub>3</sub>O<sub>4</sub> nanosheets on carbon cloth for high-performance bifunctional catalysis in zinc-air batteries Open
Developing low-cost, highly operable, and facilely fabricated bifunctional catalysts is essential for advancing zinc-air batteries (ZABs). In this study, Co 3 O 4 nanosheets were synthesized on carbon cloth (CC) via a simple electrodeposit…
View article: High-energy argon implantation in carbon nanowalls as a way to produce electrodes for supercapacitor applications
High-energy argon implantation in carbon nanowalls as a way to produce electrodes for supercapacitor applications Open
While ion implantation is a well-established technology in microelectronics, its potential for modifying carbon-based electrochemical energy storage materials remains underexplored. This study breaks new ground by demonstrating high-energy…
View article: Strongly coupled magneto-exciton condensates in large-angle twisted double bilayer graphene
Strongly coupled magneto-exciton condensates in large-angle twisted double bilayer graphene Open
Excitons, pairs of electrons and holes, undergo a Bose-Einstein condensation at low temperatures. An important platform to study excitons is double-layer two-dimensional electron gases, with two parallel planes of electrons and holes separ…
View article: Strongly coupled magneto-exciton condensates in large-angle twisted double bilayer graphene
Strongly coupled magneto-exciton condensates in large-angle twisted double bilayer graphene Open
Excitons, the bosonic quasiparticle emerging from Coulomb interaction between electrons and holes, will undergo a Bose-Einstein condensation(BEC) and transition into a superfluid state with global phase coherence at low temperatures. An im…
View article: Robust Enhancement of Direct Air Capture of CO2 Efficiency Using Micro-Sized Anion Exchange Resin Particles
Robust Enhancement of Direct Air Capture of CO2 Efficiency Using Micro-Sized Anion Exchange Resin Particles Open
In the quest to mitigate carbon dioxide emissions, it becomes essential to address the existing atmospheric CO2. Effective and economical methodologies, particularly those without additional energy consumption, are crucial. Currently, a le…
View article: An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning
An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning Open
The past decade has witnessed rapid progress in deep learning for molecular design, owing to the availability of invertible and invariant representations for molecules such as simplified molecular-input line-entry system (SMILES), which ha…
View article: An invertible, invariant crystallographic representation for inverse design of solid-state materials using generative deep learning
An invertible, invariant crystallographic representation for inverse design of solid-state materials using generative deep learning Open
The past decade has witnessed rapid progress in deep learning for molecular design, owing to the availability of invertible and invariant representations for molecules such as simplified molecular-input line-entry system (SMILES), which ha…
View article: An invertible, invariant crystallographic representation for inverse design of solid-state materials using generative deep learning
An invertible, invariant crystallographic representation for inverse design of solid-state materials using generative deep learning Open
The past decade has witnessed rapid progress in deep learning for molecular design, owing to the availability of invertible and invariant representations for molecules such as simplified molecular-input line-entry system (SMILES), which ha…
View article: Moisture-Driven CO2 Sorbents
Moisture-Driven CO2 Sorbents Open
View article: Preparation of Three-Layer Graphene Sheets from Asphaltenes Using a Montmorillonite Template
Preparation of Three-Layer Graphene Sheets from Asphaltenes Using a Montmorillonite Template Open
We propose a novel approach to synthesize graphene sheets with fine quality by calcinating the composites intercalated with montmorillonite (MMT) and asphaltene. The graphene sample thus fabricated could reach 10.79 μ m long, with smooth a…
View article: Tunable surface morphology via patterned cavities in soft materials
Tunable surface morphology via patterned cavities in soft materials Open
There is a rich diversity of surface topologies controllably engineered by patterning cavities embedded beneath the surface of soft materials. Upon external compression, the surface undergoes the reversible transformation from the flat sur…
View article: Three-dimensional auxetic properties in group V–VI binary monolayer crystals X<sub>3</sub>M<sub>2</sub> (X = S, Se; M = N, P, As)
Three-dimensional auxetic properties in group V–VI binary monolayer crystals X<sub>3</sub>M<sub>2</sub> (X = S, Se; M = N, P, As) Open
The mechanical behaviors of a series of two-dimensional (2-D) crystals X3M2 (X = S, Se; M = N, P, As) are explored through density functional theory (DFT) calculations.
View article: Unconventional localization prior to wrinkles and controllable surface patterns of film/substrate bilayers through patterned cavities
Unconventional localization prior to wrinkles and controllable surface patterns of film/substrate bilayers through patterned cavities Open
View article: Rapid CO<sub>2</sub> capture from ambient air by sorbent‐containing porous electrospun fibers made with the solvothermal polymer additive removal technique
Rapid CO<sub>2</sub> capture from ambient air by sorbent‐containing porous electrospun fibers made with the solvothermal polymer additive removal technique Open
Direct air capture (DAC) of CO 2 is an emerging technology in the battle against climate change. Many sorbent materials and different technologies such as moisture swing sorption have been explored for this application. However, developing…
View article: Strain and defect engineering on phase transition of monolayer black phosphorene
Strain and defect engineering on phase transition of monolayer black phosphorene Open
Under biaxial strain, SW-2 defect can move inward the phase boundary of α-P and β-P remarkably and promote the phase transition from α-P to β-P, serving as an excellent ‘phase transition catalyzer’.
View article: Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study
Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study Open
To reveal the mechanism of energy storage in the water/graphene system and water/grapheme-oxide system, the processes of rapid evaporation of water molecules on the sheets of graphene and graphene-oxide are investigated by molecular dynami…
View article: Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene Open
We developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties of pristine and defected black phosphorene. ReaxFF for P/H is transferable to a wide range of phosphorus- and h…
View article: Kinetic analysis of an anion exchange absorbent for CO2 capture from ambient air
Kinetic analysis of an anion exchange absorbent for CO2 capture from ambient air Open
This study reports a preparation method of a new moisture swing sorbent for CO2 capture from air. The new sorbent components include ion exchange resin (IER) and polyvinyl chloride (PVC) as a binder. The IER can absorb CO2 when surrounding…
View article: Mechanical analysis of pimple growth and pain level characterization
Mechanical analysis of pimple growth and pain level characterization Open
Pimple is one of the most common skin diseases for humans. The mechanical modeling of pimple growth is very limited. A finite element model is developed to quantify the deformation field with the expansion of follicle, and then the mechani…
View article: Unconventional Localization Prior to Wrinkles and Controllable Surface Patterns of Film Substrate Bilayers Through Patterned Defects in Substrate
Unconventional Localization Prior to Wrinkles and Controllable Surface Patterns of Film Substrate Bilayers Through Patterned Defects in Substrate Open
A novel bilayer is introduced, consisting of a stiff film adhered to a soft substrate with patterned holes beneath the film and substrate interface. To uncover the transition of surface patterns, two dimensional plane strain simulations ar…
View article: Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum Structure
Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum Structure Open
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initi…
View article: Humidity Effect on Diffusion and Structure of a Moisture-Swing CO2 Sorbent
Humidity Effect on Diffusion and Structure of a Moisture-Swing CO2 Sorbent Open
Ion hydrations are ubiquitous in natural and fundamental processes. A quantitative analysis of a novel CO2 sorbent driven by ion hydrations was presented by molecular dynamics (MD). We explored the humidity effect on the diffusion and stru…
View article: The catalytic effect of water in basic hydrolysis of CO$_3{}^{2_-}$ in hydrated clusters
The catalytic effect of water in basic hydrolysis of CO$_3{}^{2_-}$ in hydrated clusters Open
The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative humidity. The hydrolysis of CO32- with n =…
View article: A Carbon Dioxide Absorption System Driven by Water Quantity
A Carbon Dioxide Absorption System Driven by Water Quantity Open
A novel system containing nanoporous materials and carbonate ions is proposed, which is capable to capture CO2 from ambient air simply by controlling the amount of water (humidity) in the system. The system absorbs CO2 from the air when th…
View article: Study of A Humidity-Swing Carbon Dioxide Sorbent
Study of A Humidity-Swing Carbon Dioxide Sorbent Open
Hydration of neutral and ionic species at interfaces plays an important role in a wide range of natural and artificial, fundamental processes, including in energy systems as well as biological and environmental systems. Owing to the hydrat…
View article: Self-assembled nanocapsules in water: a molecular mechanistic study
Self-assembled nanocapsules in water: a molecular mechanistic study Open
One-end-open carbon nanotubes with an appropriate radius difference can coaxially self-assemble into a nanocapsule with very high internal pressure (on the order of 1 GPa), underpinning potential applications in nano-reactors, drug-deliver…
View article: Prediction of a Two-dimensional Phosphorus Nitride Monolayer
Prediction of a Two-dimensional Phosphorus Nitride Monolayer Open
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new two-dimens…
View article: Understanding flocculation mechanism of graphene oxide for organic dyes from water: Experimental and molecular dynamics simulation
Understanding flocculation mechanism of graphene oxide for organic dyes from water: Experimental and molecular dynamics simulation Open
Flocculation treatment processes play an important role in water and wastewater pretreatment. Here we investigate experimentally and theoretically the possibility of using graphene oxide (GO) as a flocculant to remove methylene blue (MB) f…
View article: Distinct Tissue Mineral Density in Plate- and Rod-like Trabeculae of Human Trabecular Bone
Distinct Tissue Mineral Density in Plate- and Rod-like Trabeculae of Human Trabecular Bone Open
Trabecular bone quality includes both microstructural and intrinsic tissue mineralization properties. However, the tissue mineralization in individual trabeculae of different trabecular types and orientations has not yet been investigated.…
View article: Tribo-Electrochemical Characterization of Ru, Ta and Cu CMP Systems Using Percarbonate Based Solutions
Tribo-Electrochemical Characterization of Ru, Ta and Cu CMP Systems Using Percarbonate Based Solutions Open
Defect-control is a critical requirement for chemical mechanical planarization (CMP) of the ultrathin diffusion barriers considered for the new Cu-interconnects. The challenging task of developing advanced CMP slurries for such systems can…