A5014774820- Hydrogen embrittlement and corrosion behaviors in metals
- Corrosion Behavior and Inhibition
- Covalent Organic Framework Applications
- Metal and Thin Film Mechanics
- Conducting polymers and applications
- Mesoporous Materials and Catalysis
- Advanced Photocatalysis Techniques
- Quantum Dots Synthesis And Properties
- Transition Metal Oxide Nanomaterials
- Zeolite Catalysis and Synthesis
- MXene and MAX Phase Materials
- Metal-Organic Frameworks: Synthesis and Applications
- Chalcogenide Semiconductor Thin Films
- Carbon dioxide utilization in catalysis
- 2D Materials and Applications
- Carbon Dioxide Capture Technologies
- Copper-based nanomaterials and applications
- Graphene research and applications
- Catalysis and Oxidation Reactions
- Machine Learning in Materials Science
- Additive Manufacturing Materials and Processes
- X-ray Diffraction in Crystallography
- Phase-change materials and chalcogenides
- Porphyrin and Phthalocyanine Chemistry
- Graphene and Nanomaterials Applications
National Central University
2022-2024
The Ohio State University
2018-2023
University of Massachusetts Amherst
2015-2016
University of Strathclyde
2016
National Taiwan University
2002-2012
A Zn benzotriazolate metal–organic framework (MOF), [Zn(ZnO2CCH3)4(bibta)3] (1, bibta2– = 5,5′-bibenzotriazolate), has been subjected to a mild CH3CO2–/HCO3– ligand exchange procedure followed by thermal activation generate nucleophilic Zn–OH groups that resemble the active site of α-carbonic anhydrase. The postsynthetically modified MOF, [Zn(ZnOH)4(bibta)3] (2*), exhibits excellent performance for trace CO2 capture and can be regenerated at temperatures. IR spectroscopic data density...
Corrosion is an electrochemical phenomenon. It can occur via different modes of attack, each having its own mechanisms, and therefore there are multiple metrics for evaluating corrosion resistance. In resistant alloys (CRAs), the rate localized exceed that uniform by orders magnitude. Therefore, instead rate, more complex parameters required to capture salient features phenomena. Here, we collect a database with emphasis on related corrosion. The six sections include data various metal...
Although many porous materials, including metal-organic frameworks (MOFs), have been reported to selectively adsorb C2 H2 in /CO2 separation processes, CO2 -selective sorbents are much less common. Here, we report the remarkable performance of MFU-4 (Zn5 Cl4 (bbta)3 , bbta=benzo-1,2,4,5-bistriazolate) toward inverse /C2 separation. The MOF facilitates kinetic from enabling generation high purity (>98 %) with good productivity dynamic breakthrough experiments. Adsorption kinetics measurements...
We report the comparative aggregation behavior of three emerging inorganic 2D nanomaterials (NMs): MoS2, WS2, and h-BN in aquatic media. Their aqueous dispersions were subjected to under varying concentrations monovalent (NaCl) divalent (CaCl2) electrolytes. Moreover, Suwanee River Natural Organic Matter (SRNOM) has been used analyze effect natural macromolecules on NM aggregation. An increase electrolyte concentration resulted electrical double-layer compression negatively charged NMs, thus...
Covalent organic frameworks (COFs) are of massive interest due to their potential application spanning diverse fields such as gas storage and separation, catalysis, drug delivery systems, sensing, electronics. In view application‐oriented quest, the field electrochromism marked a significant stride with reporting first electrochromic COF in 2019 [J. Am. Chem. Soc. 2019, 141, 19831−19838]. Since then, new novel structures features (denoted ecCOFs) have been searched continuously. Yet, only...
Molecular dynamics simulations of a coarse-grained model are used to study the formation mechanism periodic mesoporous silica over wide range cationic surfactant concentrations. This follows up on an earlier systems with low We started by studying phase diagram surfactant–water system and found that our shows good qualitative agreement experiments respect concentrations where various phases appear. then considered impact silicate species upon morphologies formed. have even in concentrated...
A detailed theoretical understanding of the synthesis mechanism periodic mesoporous silica has not yet been achieved. We present results a multiscale simulation strategy that, for first time, describes molecular-level processes behind formation silica/surfactant mesophases in templated MCM-41 materials. The parameters new coarse-grained explicit-solvent model solution are calibrated with reference to atomistic model, which itself is based on quantum mechanical calculations. This approach...
When conjugate molecules are self-assembled on the surface of semiconductors, emergent properties resulting from electronic coupling between moieties importance in interfacial electron-transfer dynamics for photoelectrochemical and optoelectronics devices. In this work, we investigate self-assembly triphenylamine-oligothiophene-perylenemonoimide (PMI) molecules, denoted as BH4, metal oxide surfaces via UV-vis absorption, photoluminescence, transient near-infrared absorption spectroscopies...
The reaction ensemble Monte Carlo method was used to model the self-assembly and structure of silica nanoparticles found in initial stages clear-solution synthesis silicalite-1 zeolite. Such nanoparticles, which comprise both organic structure-directing agents (OSDAs), are believed play a crucial role formation nanoporous materials, yet very limited atomic-level structural information is available for these nanoparticles. We have modeled monomers as flexible tetrahedra with spring constants...
When a semiconductor is in contact with an electrolyte, its flat band potential (EFB) important quantity for determining edge positions photoelectrochemistry. Oxide semiconductors generally have EFB shift of −59 mV aqueous solutions when the pH increased by 1 unit as consequence surface deprotonation. Many most desirable redox reactions, such reduction CO2 to HCOOH, or water H2, also show same dependence on due involvement protons. Therefore, cannot be used tune relative energy alignment...
We have performed replica-exchange reaction ensemble Monte Carlo simulations to study the low-energy crystalline structures of a reactive model silica. utilized silica polymerization based on assembly semiflexible tetrahedral units developed by us previously reproduce bulk moduli as well self-assembly amorphous gels and nanoparticles. Our implementation involves simulating several system copies, each with its own value equilibrium constant controlling condensation/hydrolysis reactions, which...
In this work we introduce a metal-oxide bond-energy model for alloy oxides based on pure-phase bond energies and synergy factors that describe the effect of alloying energy between cations oxygen, an important quantity to understand formation stability passive films. This is parameterized binary cation-alloy using density-functional theory shown be directly transferable multi-component oxides. We oxide with metal form basis corrosion resistant alloys, including Fe, Ni, Cr, Mo, Mn, W, Co, Ru....
Water shortage has been a pressing issue of our time, and reverse osmosis (RO) desalination employed as vital technique to produce clean water at large scale. While salt ions are the major solutes in seawater, boron species, particularly form boric acid, also prevalently exist harmful. Owing size being comparable between acid water, removing using conventional RO membranes great challenge. To this end, it is crucial develop more effective for removal. Graphyne, an emerging class...
The graphane analogues of group 14 are a unique family 2D materials due to the necessity terminal ligand for stability. Here we highlight how changing surface can lead nonobvious interactions with other chemical species. We show using XRD, FTIR, and TGA that GeCH3 reversibly absorbs water into van der Waals space, whereas GeH does not intercalate water. Molecular dynamics density functional theory simulations predict datively interacts Ge–C σ* pocket on Ge framework, resulting in local...
Different models are used to describe and parameterize enthalpy free energy in GeSnSi alloys over the entire composition range from density‐functional theory calculations explore if concentrated equiatomic concentration thermodynamically feasible. It is found that energetics very well behaved follow expressions of a ternary regular solution rather closely. While small asymmetry ideal for three binaries, it assumption symmetric as underlying quasichemical model does not change general...
Here we demonstrate a new monoclinic iron oxide phase ({\mu}-Fe$_{2}$O$_{3}$), epitaxially stabilized by growth on (010) {\beta}-Ga$_{2}$O$_{3}$. Density functional theory (DFT) calculations find that the lattice parameters of freestanding {\mu}-Fe$_{2}$O$_{3}$ are within ~1% those {\beta}-Ga$_{2}$O$_{3}$ and its energy formation is comparable to naturally abundant Fe$_{2}$O$_{3}$ polytypes. A superlattice {\mu}-Fe$_{2}$O$_{3}$/{\beta}-Ga$_{2}$O$_{3}$ grown plasma assisted molecular beam...
Single‐phased Ag In Se 2 thin films were successfully prepared via depositing sol‐gel derived precursors, followed by a selenization process. The pure‐phased obtained at temperature as low 400°C adding the excess amount of 3+ ions. Adjusting / + molar ratios can effectively prevent formation impurities and 5 8 in films. A R aman spectrum indicated that belonged to chalcopyrite structure. optical absorption revealed had band gap 1.23 eV. According GIXD analysis films, mechanism is proposed....