Bin Ouyang

Bin Ouyang
Florida State University | FSU · Department of Chemistry and Biochemistry

Doctor of Philosophy

About

102
Publications
35,464
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
3,787
Citations

Publications

Publications (102)
Article
Full-text available
Na Superionic Conductor (NASICON) materials stand out as an important class of ionic conductors, offering high ionic conductivity and notable electrochemical stability for applications such as solid electrolytes. While advances through compositional engineering have been made to enhance the ionic conductivity of NASICONs, the fundamental mechanisms...
Article
Full-text available
Low dimensional (LD) organic metal halide hybrids (OMHHs) have recently emerged as new generation functional materials with exceptional structural and property tunability. Despite the remarkable advances in the development of LD OMHHs, optical properties have been the major functionality extensively investigated for most of LD OMHHs developed to da...
Article
Full-text available
Rechargeable lithium-ion batteries with high energy density and fast-charging capability are vital for commercial application. Disordered rocksalt (DRX) materials with a cation/anion ratio greater than one, achieved through additional lithium...
Preprint
Developing transferable universal machine learning models is trending in data-driven materials research. However, the effectiveness of adapting large machine learning model to specific research domain remains unclear. In this work, we choose high entropy materials as a platform and develop a specialized dataset with 145,323 DFT-relaxed high entropy...
Article
Low dimensional (LD) organic metal halide hybrids (OMHHs) have recently emerged as new generation functional materials with exceptional structural and property tunability. Despite the remarkable advances in the development of LD OMHHs, optical properties have been the major functionality extensively investigated for most of LD OMHHs developed to da...
Preprint
Low dimensional organic metal halide hybrids (LD-OMHHs) have recently emerged as a new class of functional materials with various potential applications in optical, magnetic, and quantum information technologies. The high-throughput discovery and understanding of these materials necessitate identifying the best theoretical methods for generating re...
Preprint
Full-text available
Discovering affordable, high-performance, and stable catalysts for the hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) is essential for the commercialization of clean hydrogen technology. In this study, we utilized a high-throughput screening approach combined with electronic structure descriptors to identify new intermetallic...
Article
Full-text available
Computational prediction of phase stability of multi‐principal element alloys (MPEAs) holds a lot of promise for rapid exploration of the enormous design space and autonomous discovery of superior structural and functional properties. Regardless of many plausible works that rely on phenomenological theory and machine learning, precise prediction is...
Article
Full-text available
Oxides with a face-centred cubic (fcc) anion sublattice are generally not considered as solid-state electrolytes as the structural framework is thought to be unfavourable for lithium (Li) superionic conduction. Here we demonstrate Li superionic conductivity in fcc-type oxides in which face-sharing Li configurations have been created through cation...
Article
Full-text available
The emergence of high-entropy materials has inspired the exploration of novel materials in diverse technologies. In electrochemical energy storage, high-entropy design has shown advantageous impacts on battery materials such as suppressing undesired short-range order, frustrating energy landscape, decreasing volumetric change and reducing the relia...
Article
Full-text available
Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a lack of methods to design solid-state reactions targeting metastable materials. Here, we introduce a theoretical framework to predict and control polymorph selectivity in...
Article
Full-text available
Metal contained oxides and halides offer a wide range of design spaces for solid-state electrolytes. However, the stability of these electrolytes at the anode/electrolyte interface remains a concern. It is...
Article
Full-text available
Discovering affordable, high-performance, and stable catalysts for the hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) is essential for the commercialization of clean hydrogen technology. In this study, we...
Article
Full-text available
The universe is a complex fabric of repeating patterns that unfold their beauty in system-specific diversity. The periodic table, crystallography, and the genetic code are classic examples that illustrate how even a small number of rules generate a vast range of shapes and structures. Today, we are on the brink of an AI-driven revolution that will...
Article
Full-text available
High oxide-ion and proton conductivity in perovskite oxides has been well documented in the literature. Herein, we report a highly oxygen deficient perovskite oxide BaTa0.5Li0.5O2.5 (BTLO) as a new oxide-ion conductor. The material exhibits a simple primitive cubic perovskite structure (S.G.: Pm3̄m) with lattice parameter a = 4.1024(1) Å and comple...
Article
Full-text available
Chemical short-range-order has been widely noticed to dictate the electrochemical properties of Li-excess cation-disordered rocksalt oxides, a class of cathode based on earth abundant elements for next-generation high-energy-density batteries. Existence of short-range-order is normally evidenced by a diffused intensity pattern in reciprocal space,...
Article
Full-text available
Layered carbides and their analogs with MAX phase (general formula AMn+1Xn) have emerged as promising candidates for energy storage and conversion applications. One frontier for energy storage is using MAX as an Al‐ion intercalation electrode. Given that many MAXs have Al as the A sites, the structure can potentially serve as a stable host for Al i...
Article
Full-text available
Earth-abundant cathode materials are urgently needed to enable scaling of the Li-ion industry to multiply terawatt hours of annual production, necessitating reconsideration of how good cathode materials can be obtained. Irreversible transition metal migration and phase transformations in Li-ion cathodes are typically believed to be detrimental beca...
Article
Traditional approaches to identify ion-transport pathways often presume an equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been applied successfully to solid-state Li battery materials, which historically have mostly been ordered frameworks...
Article
The state-of-art data-driven discovery of novel ionic conductors is mainly driven by the exploration of novel structural frameworks that deliver connected low-barrier diffusion channels for facile ion migration, or the optimization of diffusor/vacancy contents. An orthogonal design strategy is to engineer the key local structures that can be used t...
Article
Li metal oxides with a face-centered cubic ( fcc ) anion sublattice have been generally excluded from the search for solid-state Li superionic conductors, as the structural framework is thought to be unfavorable for Li superionic conduction. Herein, we demonstrate a face-sharing design strategy that turns fcc -type oxides into superionic conductors...
Article
Full-text available
Na Super Ionic Conductor (NASICON) materials are an important class of solid-state electrolytes owing to their high ionic conductivity and superior chemical and electrochemical stability. In this paper, we combine first-principles calculations, experimental synthesis and testing, and natural language-driven text-mined historical data on NASICON ion...
Preprint
Full-text available
Carbon-based single atom catalyst has been widely investigated as a potential alternative for noble-metal-based catalysts for hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR). Rationale design of such catalysts require not only physical intuitions but also practical descriptors that can be directly applied in experiments. In th...
Article
Full-text available
Lithium-rich cathodes are promising energy storage materials due to their high energy densities. However, voltage hysteresis, which is generally associated with transition metal migration, limits their energy efficiency and implementation in practical devices. Here we reveal that voltage hysteresis is related to the collective migration of metal io...
Article
Advances in solid-state batteries have primarily been driven by the discovery of superionic conducting structural frameworks that function as solid electrolytes. We demonstrate the ability of high-entropy metal cation mixes to improve ionic conductivity in a compound, which leads to less reliance on specific chemistries and enhanced synthesizabilit...
Article
Full-text available
Cation‐disordered rocksalt (DRX) cathodes have recently emerged as a promising class of cobalt‐free, high‐capacity cathodes for lithium‐ion batteries. To facilitate their commercialization, the development of scalable synthesis techniques providing control over composition and morphology is critical. To this end, a sol‐gel synthesis route to prepar...
Article
Full-text available
The cluster expansion (CE) method has seen continuous and increasing use in the study of configuration-dependent properties of crystalline materials. The original development of the CE method along with the underlying mathematical formalism and assumptions was focused on the study of metallic alloys. Since then the methodology has been actively and...
Preprint
Full-text available
Monte-Carlo sampling of lattice model Hamiltonians is a well-established technique in statistical mechanics for studying the configurational entropy of crystalline materials. When species to be distributed on the lattice model carry charge, the charge balance constraint on the overall system prohibits single-site Metropolis exchanges in MC. In this...
Article
Superionic conductors are key to the development of safe and high-energy-density, all-solid-state batteries. Using a combined theoretical and experimental approach, we explore the feasibility of increasing the ionic conductivity through pseudohalogen substitution in the Li argyrodite structure. Under the guidance of calculated thermodynamic stabili...
Article
A novel methodology for calculating the surface energy of a disordered material was developed and is described here. The method was used to calculate the range of surface energies for {100}, {110}, {111}, and {112} type facets of the disordered rock salt (DRX) cathode material Li2MnO2F, as a function of surface cation and anion decoration. Boltzman...
Article
Full-text available
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding of solid-state reaction mechanisms. Here, we demonstrate a machine-learning approach that predicts synthesis...
Article
The cycling of cathode materials for Li-ion batteries is often accompanied by a change in volume, posing a challenge to the integrity of cathode particles and electrolyte/cathode interface in solid-state batteries. To enhance capacity retention, it is thus crucial to design materials that remain structurally invariant during electrochemical cycling...
Article
Full-text available
Relating the synthesis conditions of materials to their functional performance has long been an experience‐based trial‐and‐error process. However, this methodology is not always efficient in identifying an appropriate protocol and can lead to overlooked opportunities for the performance optimization of materials through simple modifications of the...
Preprint
Full-text available
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding of solid-state reaction mechanisms. Here, we demonstrate a machine-learning approach that predicts synthesis...
Article
Full-text available
In this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 potential NASICON phases, we have developed guiding stability rules of NASICON and validated the ab initio predictive capability through the syn...
Article
An ion exchange reaction that can stabilize potassium transition metal oxides was proposed as a new approach to develop cathode materials for K-ion batteries (KIBs). ¹⁻⁴ Such ion exchange method indeed has frequently used for the development of novel Li-layered oxides to attain structural features of Na layered oxides. ⁵⁻⁷ Although the ion exchange...
Preprint
In this paper we develop the stability rules for NASICON structured materials, as an example of compounds with complex bond topology and composition. By applying machine learning to the ab-initio computed phase stability of 3881 potential NASICONs we can extract a simple two-dimensional descriptor that is extremely good at separating stable from un...
Article
Full-text available
High-entropy (HE) ceramics, by analogy with HE metallic alloys, are an emerging class of solid solutions composed of a large number of species. These materials offer the benefit of large compositional flexibility and can be used in a wide variety of applications, including thermoelectrics, catalysts, superionic conductors and battery electrodes. We...
Article
Discovering high-energy cathode materials is critical to construct K-ion batteries for practical applications. Owing to the great success of layered oxides in Li- and Na-ion system, K layered cathodes have...
Article
Full-text available
The tremendous improvement in performance and cost of lithium-ion batteries (LIBs) have made them the technology of choice for electrical energy storage. While established battery chemistries and cell architectures for Li-ion batteries achieve good power and energy density, LIBs are unlikely to meet all the performance, cost, and scaling targets re...
Article
Using both computations and experiments, we demonstrate that the performance of Li-excess cation-disordered rocksalt cathodes can be improved by Mg substitution. Mg reduces the amount of Li in the compound that is strongly bound to F and thereby increases the capacity. This enables the use of fluorination as a tool to improve stability of the compo...
Article
The tremendous success and growth of Lithium(Li)-ion based energy storage in a broad range of applications is likely to strain our natural resources. Projected growth of Li-ion production towards 1 TWh/year will require more than a million tons of Co/Ni combined, which constitutes a very sizeable fraction of the annual production of these metals. T...
Article
The recent success of Li-excess cation-disordered rocksalt (DRX) cathodes is providing an avenue to develop high energy density cathodes with abundant and low-cost metals, such as Mn, Fe and Ti. As they have high energy density, these cathode materials are currently the most viable strategy to address the resource issues of Co / Ni that will arise...
Article
To design a synthesis route for energy storage materials, the phase diagram is a useful starting point. However, non-equilibrium intermediates often appear during synthesis—which are difficult to anticipate and often persist as impurities in the final reaction product. In addition, intermediate phases may template the morphology of particles. Thus,...
Article
The discovery of Li-excess cation-disordered rocksalt (DRX) cathodes greatly enlarges the design space beyond the layered NCM-type rocksalt chemistries. Fluorination of DRX cathodes can provide more capacity by reducing the transition metal valence and reduce oxygen loss by protecting the surface. On the other hand, fluorine’s strong bonding with l...
Article
Full-text available
In this work, instrumented nanoindentation was employed to investigate the effect of interstitial oxygen or nitrogen addition on the incipient plasticity and dislocation nucleation in a body-centered cubic NbTiZrHf high-entropy alloy (HEA) at loading rates of 10-1000 µN/s. We conducted quantitative statistical analysis and density functional theory...
Article
Full-text available
In the synthesis of inorganic materials, reactions often yield non-equilibrium kinetic byproducts instead of the thermodynamic equilibrium phase. Understanding the competition between thermodynamics and kinetics is a fundamental step towards the rational synthesis of target materials. Here, we use in situ synchrotron X-ray diffraction to investigat...
Article
This work investigates the electrochemical Na+/K+ ion exchange mechanism occurring in layered Na3Ni2SbO6. Structural characterizations using X-ray diffraction and transmission electron microscopy uncover a remarkable and rich phase evolution as K is inserted in partially desodiated NaxNi2SbO6. Rather than simple addition of K to the structure, we s...
Article
Cation-disordered rocksalt (DRX) lithium transition metal oxides have recently emerged as a new class of high energy density lithium-ion cathodes, but in most cases suffer from rapid performance degradation upon electrochemical cycling. Unlike layered lithium transition metal oxides, these DRXs are amenable to bulk fluorination (as demonstrated by...
Article
The discovery of Li-excess cation-disordered rocksalt (DRX) cathodes greatly enlarges the design space beyond the layered NCM-type rocksalt chemistries. More importantly, this new strategy enables high capacity Co and Ni-free cathodes, which is a requirement for the Li-ion industry to grow to the Terra-Wh scale that is needed for the growing electr...
Article
Full-text available
The discovery of promising inorganic superionic conductors for use as solid-state electrolytes can enable the design of safe and high-energy-density solid-state batteries. Li argyrodites with the composition Li–P–S–X (X = Cl, Br, I) have been found to have ionic conductivity of up to 14.8 mS/cm, indicating the ability of the argyrodite framework to...
Article
Full-text available
Fluorine substitution is a critical enabler for improving the cycle life and energy density of disordered rocksalt (DRX) Li‐ion battery cathode materials which offer prospects for high energy density cathodes, without the reliance on limited mineral resources. Due to the strong Li–F interaction, fluorine also is expected to modify the short‐range c...
Article
Defect engineering via non-stoichiometric composition control can serve as an effective strategy to tune the electronic and crystal structures of intercalation compounds, as has been recently evidenced in Li-rich cathode materials. To extend this strategy in another direction, Fe-rich as opposed to Li-rich is investigated in improving the electroch...
Article
Li2FeSiO4 (LFS) is a sustainable Li-ion cathode material composed of earth-abundant elements with potentially high-energy-density but suffers from limited reversible storage capacity (less than one Li), low intrinsic conductivities, and cycling instability. In search of deeper understanding of the structural chemistry of LFS towards overcoming some...
Article
Mn-based Li-excess cation-disordered rocksalt (DRX) oxyfluorides are promising candidates for next-generation rechargeable battery cathodes owing to their large energy densities, the earth abundance, and low cost of Mn. In this work, we synthesized and electrochemically tested four representative compositions in the Li-Mn-O-F DRX chemical space wit...
Article
Several mixed ionic/electronic conductors (MIECs) used as fuel or electrolysis cell electrodes may be thought of as solid solutions of perovskite oxides and ordered oxygen vacancy compounds. For example, the model MIEC SrTi 1-x Fe x O 3-x/2+δ (STF) can be described as a mixture of the perovskite SrTiO 3 and the brownmillerite Sr 2 Fe 2 O 5 that can...
Article
Understanding the details of thermal transport in graphdiyne and its nanostructures would help to broaden their applications. On the basis of the molecular dynamics simulations and spectrally decomposed heat current analysis, we show that the high-frequency phonons in graphdiyne can be strongly hindered in nanoribbons because of the boundary scatte...
Article
Full-text available
Monolayer transition metal dichalcogenides/metal (MX2/metal) based transistors have been widely studied. However, further development is hindered by the large contact resistance between MX2 and metal contact. In this paper, we demonstrated that interfacial charge transfer between MX2 and metal is the key for tuning contact resistance. With the latt...
Article
Full-text available
The recent discovery of Li‐excess cation‐disordered rock salt cathodes has greatly enlarged the design space of Li‐ion cathode materials. Evidence of facile lattice fluorine substitution for oxygen has further provided an important strategy to enhance the cycling performance of this class of materials. Here, a group of Mn³⁺–Nb⁵⁺‐based cation‐disord...
Article
Full-text available
Nanostructured thermoelectric materials are promising for modulating physical properties to achieve high thermoelectric performance. In this paper, thermal transport properties of armchair/zigzag graphene superlattice nanoribbons (A/Z graphene SLNRs) are investigated by performing nonequilibrium molecular dynamics simulations. The target of the res...
Article
Using density functional theory and the non-equilibrium Green's function method, we theoretically investigated the direct-current (DC) and alternating-current (AC) quantum transport properties of magnetic γ-graphyne heterojunctions. For the DC case, we found that the γ-graphyne heterojunction has rich transport properties such as spin-filtering and...