A5085930319- Catalytic Processes in Materials Science
- Machine Learning in Materials Science
- Electrocatalysts for Energy Conversion
- Catalysis and Oxidation Reactions
- CO2 Reduction Techniques and Catalysts
- Ultrasound and Cavitation Phenomena
- Quantum Dots Synthesis And Properties
- nanoparticles nucleation surface interactions
- Advanced Photocatalysis Techniques
- MXene and MAX Phase Materials
- Graphene research and applications
- Minerals Flotation and Separation Techniques
- Carbon dioxide utilization in catalysis
- Advanced oxidation water treatment
- Ionic liquids properties and applications
- Nanocluster Synthesis and Applications
- Electronic and Structural Properties of Oxides
- Hybrid Renewable Energy Systems
- Advanced battery technologies research
- Copper-based nanomaterials and applications
- Free Radicals and Antioxidants
- Advancements in Battery Materials
- 2D Materials and Applications
- Advanced Battery Materials and Technologies
- Nanomaterials for catalytic reactions
Nanyang Technological University
2020-2025
The Cambridge Centre for Advanced Research and Education in Singapore
2021-2024
Interface (United States)
2019-2023
Stanford University
2019-2023
SLAC National Accelerator Laboratory
2019-2023
Stanford Medicine
2019
Purdue University West Lafayette
2016-2018
Institute of Chemical Technology
2013
In2O3 has recently emerged as a promising catalyst for methanol synthesis from CO2. In this work, we present the promotional effect of Pd on and investigate structure–performance relationships using in situ X-ray spectroscopy, ex characterization, microkinetic modeling. Catalysts were synthesized with varying In:Pd ratios (1:0, 2:1, 1:1, 1:2, 0:1) tested CO2/H2 at 40 bar 300 °C. In:Pd(2:1)/SiO2 shows highest activity (5.1 μmol MeOH/gInPds) selectivity toward (61%). While all bimetallic...
Noble metals have an irreplaceable role in catalyzing electrochemical reactions. However, large overpotential and poor long-term stability still prohibit their usage many reactions (e.g., oxygen evolution/reduction). With regard to the low natural abundance, improvement of overall electrocatalytic performance (activity, selectivity, stability) was urgently necessary. Herein, strong metal-support interaction (SMSI) modulated through unprecedented time-dependent mechanical milling method on...
Abstract Strong metal–support interaction (SMSI) is a phenomenon commonly observed on heterogeneous catalysts. Here, direct evidence of SMSI between noble metal and 2D TiB 2 supports reported. The temperature‐induced overlayers encapsulate the nanoparticles, resulting in core–shell nanostructures that are sintering‐resistant with loadings as high 12.0 wt%. TiO x ‐terminated surfaces active sites catalyzing dehydrogenation formic acid at room temperature. In contrast to trade‐off stability...
Photoelectrochemical (PEC) reduction of CO2 with H2O is a promising approach to convert solar energy and greenhouse gas into value-added chemicals or fuels. However, the exact role structures interfaces photoelectrodes in governing photoelectrocatalytic processes terms both activity selectivity remains elusive. Herein, by systematically investigating InP photocathodes Au–TiO2 interfaces, we discover that nanostructuring can not only enhance photoresponse owing increased light absorption...
The direct synthesis of hydrogen peroxide (H2 O2 ) through the two-electron oxygen reduction reaction is a promising alternative to industrial anthraquinone oxidation process. Selectivity H2 however limited by four-electron pathway during reduction. Herein, it reported that aminoanthraquinone confined isolated metal sites on carbon supports selectively steer pathway. Confining NiNx under increases selectivity from below 55% above 80% over wide potential range. Spectroscopy characterization...
Abstract MXenes, which are graphene-like two-dimensional transition metal carbides and nitrides, have tunable compositions exhibit rich surface chemistry. This compositional flexibility has resulted in exquisitely electronic, optical, mechanical properties leading to the applications of MXenes catalysis, electronics, energy storage. The work function is an important fundamental property that dictates suitability for these applications. We present a series machine learning models predict...
We postulate generalized principles for determining catalytic descriptors like the adsorption energy of CO*, across interfacial active sites gold catalysts having varying coordination numbers and differing proximity to support. These are derived using Density Functional Theory (DFT) calculations, linear scaling relationships, an electronic structure analysis. Considered supports include two-dimensional (2D) three-dimensional (3D) carbides nitrides, doped MgO, MoS2. show that stability atoms,...
Methanol oxidation is employed as a probe reaction to evaluate the catalytic properties of (010) facets molybdenum trioxide (MoO3), reducible oxide that exhibits rich interplay chemistry and structural transformations. The mechanism investigated with combination electronic structure calculations, using BEEF-vdW HSE06 functionals, mean-field microkinetic modeling. Considered pathways include vacancy formation oxidation, monomolecular dehydrogenation methanol on reduced nonreduced surfaces,...
Bimetallic nanoparticles present a vastly tunable structural and compositional design space rendering them promising materials for catalytic energy applications. Yet it remains an enduring challenge to efficiently screen candidate alloys with atomic level specificity while explicitly accounting their inherent stabilities under reaction conditions. Herein, by leveraging correlations between binding energies of metal adsorption sites metal–adsorbate complexes, we predict typical descriptors...
Computational design of catalytic materials is a high dimensional structure optimization problem that limited by the bottleneck expensive quantum computation tools. An illustration interaction different factors involved in and catalyst.
A simple coordination-based scheme based on DFT energetics enables prediction of relative energies bimetallic nanoparticles.
Better emission control of internal combustion engines can be achieved by more efficient catalytic hydrocarbon at low temperatures. For a knowledge-based design suitable catalyst candidates, promising approach integrates theoretical models with experimental benchmarks. Studying theoretically is challenging, however, since reaction networks are complex: even simple C2 reactions include hundreds possible elementary steps. Herein, we present paradigm to address this challenge (1) supplementing...
Abstract Linear scaling relationships (SRs), which relate binding energies of adsorbates across a space catalyst surfaces, have been extensively explored for metal and oxide but little is known about their properties at interfaces between nanoparticles supports, are ubiquitous in heterogeneous catalysis. Using periodic DFT calculations, principles extended to bifunctional Au/oxide interfaces. Adopting Au nanorod on doped MgO (100) as model, SRs species participating water gas shift, methanol...
The abatement of aromatic pollutants in water requires their oxidation to nontoxic products by resource‐intensive reactions with hydroxyl radicals (•OH). We elucidate the mechanisms •OH‐induced ring degradation combining kinetic measurements, electron paramagnetic resonance spectroscopy, density functional theory calculations, and modelling. demonstrate that benzyl alcohol, a model compound, is oxidized •OH radicals, generated ultrasonic irradiation an O2‐rich environment, into compounds...
Catalytic performance of a bimetallic catalyst is determined by geometric structure and electronic state the surface or even near-surface region catalyst. Here we report that single sequential postsynthesis reactions an as-synthesized nanoparticle in one more gas phases can tailor chemistry phase, which catalytic this be tuned. Pt–Cu regular nanocube (Pt–Cu RNC) concave CNC) are chosen as models catalysts. Surface under different reaction conditions during catalysis were explored phase two...
Ultrasonic irradiation holds potential for the selective oxidation of non‐volatile organic substrates in aqueous phase by harnessing hydroxyl radicals as chemical initiators. Here, a mechanistic description radical‐initiated glyoxal is constructed gleaning insights from photolysis and radiation chemistry to explain yields kinetic trends products. The measurements reported herein reveal that increasing formation rate changing ultrasound frequency increases both rates consumption selectivity...
The strength of metal-support bonding in heterogeneous catalysts determines their thermal stability, therefore, a tremendous amount effort has been expended to understand interactions. Herein, we report the discovery an anomalous "strong bonding" between gold nanoparticles and "nano-engineered" Fe3O4 substrates by situ microscopy. During vacuum annealing Au-Fe3O4 dumbbell-like nanoparticles, synthesized epitaxial growth nano-Fe3O4 on Au transform into thin films wet surface nano-Fe3O4, as...
Significance Catalysts are essential for a sustainable future because they reduce the energy required in chemical processes and emission of harmful polluting compounds. Revealing function structure working catalyst is challenging task but critical order to prepare more efficient higher-performing materials. Very often, active sites formed by many atoms that cooperate perform catalytic function. It therefore identify site. Here, we combine uniform nanocrystal catalysts theory insights reveal...