Dr. Wang has significant experience in developing and employing multi-scale modeling methods (e.g., DFT and molecular dynamics) and cross-field techniques such as Machine learning for simulating charge kinetics and redox properties in complex systems. He targets a wide range of physical or chemical applications, including photo-/electro-/thermal-catalysis and functional materials, to gain new insights and accelerate novel materials’ design and discovery. He has participated extensively in many international collaborations and has made significant contributions to many important interdisciplinary projects. He has published 60+ papers in prestigious journals such as J. Am. Chem. Soc., Nat. Commun., J. Mater. Chem. A, Adv. Mater. etc. He has served as a reviewer for 30+ prestigious peer-reviewed journals such as Phys. Rev. Lett., Nat. Commun., Adv. Theory Simul. , Phys. Chem. Chem. Phys., etc.
2023 article
Accelerated Perovskite Oxide Development for Thermochemical Energy Storage by a High-Throughput Combinatorial Approach
Cai, R., Bektas, H., Wang, X., McClintock, K., Teague, L., Yang, K., & Li, F. (2023, March 22). ADVANCED ENERGY MATERIALS, Vol. 3.
2023 journal article
Charge Steering in Heterojunction Photocatalysis: General Principles, Design, Construction, and Challenges
Small Science.
2023 journal article
Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation
The Journal of Physical Chemistry Letters.
2023 journal article
Structure–Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal–Organic Frameworks
Journal of the American Chemical Society.
2022 journal article
Alkali metal halide-coated perovskite redox catalysts for anaerobic oxidative dehydrogenation of n-butane
SCIENCE ADVANCES, 8(30).
2022 article
High-throughput oxygen chemical potential engineering of perovskite oxides for chemical looping applications
Wang, X., Gao, Y., Krzystowczyk, E., Iftikhar, S., Dou, J., Cai, R., … Li, F. (2022, February 18). ENERGY & ENVIRONMENTAL SCIENCE, Vol. 15.
2022 journal article
Quantitatively Determining Surface–Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning
Journal of the American Chemical Society.
2022 article
Ru-promoted perovskites as effective redox catalysts for CO2 splitting and methane partial oxidation in a cyclic redox scheme
Iftikhar, S., Martin, W., Wang, X., Liu, J., Gao, Y., & Li, F. (2022, November 14). NANOSCALE, Vol. 11.
2022 journal article
Selective catalytic oxidation of ammonia to nitric oxide via chemical looping
NATURE COMMUNICATIONS, 13(1).
2021 journal article
A tailored multi-functional catalyst for ultra-efficient styrene production under a cyclic redox scheme
NATURE COMMUNICATIONS, 12(1).
2021 journal article
Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N
Journal of the American Chemical Society, 143(11), 4405–4413.
2021 journal article
Liquid Metal Shell as an Effective Iron Oxide Modifier for Redox-Based Hydrogen Production at Intermediate Temperatures
ACS CATALYSIS, 11(16), 10228–10238.
2021 journal article
Molten-salt-mediated carbon dioxide capture and superequilibrium utilization with ethane oxidative dehydrogenation
CELL REPORTS PHYSICAL SCIENCE, 2(7).
2021 journal article
Net Electronic Charge as an Effective Electronic Descriptor for Oxygen Release and Transport Properties of SrFeO3-Based Oxygen Sorbents
CHEMISTRY OF MATERIALS, 33(7), 2446–2456.
Contributors: , E. Krzystowczyk n, J. Dou n & F. Li n n
2021 journal article
One-step synthesis of single-site vanadium substitution in 1T-WS2 monolayers for enhanced hydrogen evolution catalysis
NATURE COMMUNICATIONS, 12(1).
Contributors: A. Han *, X. Zhou *, n , S. Liu *, Q. Xiong *, Q. Zhang *, L. Gu *, Z. Zhuang *
2021 journal article
Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation
The Journal of Physical Chemistry Letters, 8, 8355–8362.
2021 article
Selective catalytic oxidation of ammonia to nitric oxide via chemical looping
Ruan, C., Wang, X., Wang, C., Li, L., Lin, J., Liu, X. Y., … Wang, X. (2021, April 15).
2021 journal article
Spatial Confinement of a Carbon Nanocone for an Efficient Oxygen Evolution Reaction
The Journal of Physical Chemistry Letters, 12(9), 2252–2258.
2021 article
Tunable Electric and Magnetic Properties of Transition Metal@NxCy-Graphene Materials by Different Metal and Defect Types
Zhang, F., Liu, H., Tao, F., Wang, X., Cao, X., & Hu, W. (2021, September 3). CHEMISTRY-AN ASIAN JOURNAL, Vol. 9.
2020 journal article
A molten carbonate shell modified perovskite redox catalyst for anaerobic oxidative dehydrogenation of ethane
SCIENCE ADVANCES, 6(17).
2020 journal article
Azopyrazole-Based Photoswitchable Anion Receptor for Dihydrogen Phosphate Transport
JOURNAL OF PHYSICAL CHEMISTRY A, 124(47), 9692–9697.
2020 journal article
Carbon Monoxide Oxidation Promoted by Surface Polarization Charges in a CuO/Ag Hybrid Catalyst
SCIENTIFIC REPORTS, 10(1).
2020 journal article
Edge-effect enhanced catalytic CO oxidation by atomically dispersed Pt on nitride-graphene
Journal of Materials Chemistry A.
2020 journal article
Electric Dipole Descriptor for Machine Learning Prediction of Catalyst Surface-Molecular Adsorbate Interactions
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142(17), 7737–7743.
2020 journal article
Enabling Efficient Charge Separation for Optoelectronic Conversion via an Energy-Dependent Z-Scheme n-Semiconductor–Metal–p-Semiconductor Schottky Heterojunction
The Journal of Physical Chemistry Letters, 11(9), 3313–3319.
2020 journal article
Realizing a Not-Strong-Not-Weak Polarization Electric Field in Single-Atom Catalysts Sandwiched by Boron Nitride and Graphene Sheets for Efficient Nitrogen Fixation
Journal of the American Chemical Society, 142(45), 19308–19315.
2020 journal article
Regulation of Electronic Structure of Graphene Nanoribbon by Tuning Long-Range Dopant–Dopant Coupling at Distance of Tens of Nanometers
The Journal of Physical Chemistry Letters, 11(16), 6907–6913.
2020 journal article
Sharp-tip enhanced catalytic CO oxidation by atomically dispersed Pt1/Pt2 on a raised graphene oxide platform
Journal of Materials Chemistry A.
2020 journal article
Sr1-xCaxFe1-yCoyO3-delta as facile and tunable oxygen sorbents for chemical looping air separation
JOURNAL OF PHYSICS-ENERGY, 2(2).
Contributors: J. Dou n, E. Krzystowczyk n, n , A. Richard, T. Robbins n & F. Li n
2020 journal article
Substituted SrFeO3 as robust oxygen sorbents for thermochemical air separation: correlating redox performance with compositional and structural properties
Physical Chemistry Chemical Physics, 22(16), 8924–8932.
Contributors: E. Krzystowczyk n, n , J. Dou n, V. Haribal n & F. Li n
2020 journal article
Tuning Phase Transitions in Metal Oxides by Hydrogen Doping: A First-Principles Study
The Journal of Physical Chemistry Letters.
2020 journal article
Using Machine Learning to Predict the Dissociation Energy of Organic Carbonyls
JOURNAL OF PHYSICAL CHEMISTRY A, 124(19), 3844–3850.
2019 journal article
A- and B-site Codoped SrFeO3 Oxygen Sorbents for Enhanced Chemical Looping Air Separation
CHEMSUSCHEM, 13(2), 385–393.
Contributors: J. Dou n, E. Krzystowczyk n, n , T. Robbins n, L. Ma *, X. Liu *, F. Li n
2019 journal article
Bandgap tuning of C3N monolayer: A first-principles study
Chemical Physics, 520, 40–46.
2019 journal article
Catalytic Chemistry Predicted by a Charge Polarization Descriptor: Synergistic O2 Activation and CO Oxidation by Au−Cu Bimetallic Clusters on TiO2(101)
ACS Applied Materials & Interfaces, 2(9), 9629–9640.
2019 journal article
Correction to “Protecting Single Atom Catalysts with Graphene/Carbon-Nitride “Chainmail””
Correction to “Protecting Single Atom Catalysts with Graphene/Carbon-Nitride “Chainmail.”” The Journal of Physical Chemistry Letters, 10(20), 6088–6088.
2019 journal article
Correction to “Protecting the Nanoscale Properties of Ag Nanowires with a Solution-Grown SnO2 Monolayer as Corrosion Inhibitor”
Correction to “Protecting the Nanoscale Properties of Ag Nanowires with a Solution-Grown SnO2 Monolayer as Corrosion Inhibitor.” Journal of the American Chemical Society, 141(44), 17950–17950.
2019 journal article
Immobilizing copper-supported graphene with surface hydrogenation or hydroxylation: A first-principle study
Chemical Physics, 523, 183–190.
2019 journal article
Isolating hydrogen from oxygen in photocatalytic water splitting with a carbon-quantum-dot/carbon-nitride hybrid
Journal of Materials Chemistry A, 7(11), 6143–6148.
2019 journal article
Metal-enhanced hydrogenation of graphene with atomic pattern
Carbon, 143, 700–705.
2019 journal article
Modified Ceria for "Low-Temperature" CO2 Utilization: A Chemical Looping Route to Exploit Industrial Waste Heat
ADVANCED ENERGY MATERIALS, 9(41).
Contributors: V. Haribal n , n , R. Dudek n, C. Paulus n, B. Turk, R. Gupta*, F. Li n
2020 journal article
Ohmic contact formation mechanisms of TiN film on 4H-SiC
CERAMICS INTERNATIONAL, 46(6), 7142–7148.
2019 journal article
Physically Close yet Chemically Separate Reduction and Oxidation Sites in Double-Walled Nanotubes for Photocatalytic Hydrogen Generation
The Journal of Physical Chemistry Letters, 10(13), 3739–3743.
2019 journal article
Protecting Single Atom Catalysts with Graphene/Carbon-Nitride “Chainmail”
Protecting Single Atom Catalysts with Graphene/Carbon-Nitride “Chainmail.” The Journal of Physical Chemistry Letters, 10(11), 3129–3133.
2019 journal article
Protecting the Nanoscale Properties of Ag Nanowires with a Solution-Grown SnO2 Monolayer as Corrosion Inhibitor
Journal of the American Chemical Society, 141(35), 13977–13986.
2018 journal article
Bimetallic Pd/Co Embedded in Two-Dimensional Carbon-Nitride for Z-Scheme Photocatalytic Water Splitting
The Journal of Physical Chemistry C, 123(3), 1846–1851.
2018 journal article
Energy Materials Design for Steering Charge Kinetics
Advanced Materials, 9, 1801988.
2018 journal article
Material descriptors for photocatalyst/catalyst design
Wiley Interdisciplinary Reviews: Computational Molecular Science, 5, e1369.
2017 journal article
Combining photocatalytic hydrogen generation and capsule storage in graphene based sandwich structures
Nature Communications, 8, 16049.
2017 journal article
Insight into Electronic and Structural Reorganizations for Defect-Induced VO2 Metal–Insulator Transition
The Journal of Physical Chemistry Letters, 8(13), 3129–3132.
2017 journal article
“Healing” Effect of Graphene Oxide in Achieving Robust Dilute Ferromagnetism in Oxygen-Deficient Titanium Dioxide
The Journal of Physical Chemistry C, 121(41), 22806–22814.
2016 journal article
Aggregation-induced intersystem crossing: a novel strategy for efficient molecular phosphorescence
Nanoscale, 8(40), 17422–17426.
2016 journal article
Graphitic carbon nitride supported single-atom catalysts for efficient oxygen evolution reaction
Chemical Communications, 52(90), 13233–13236.
2016 journal article
Integration of Multiple Plasmonic and Co-Catalyst Nanostructures on TiO2 Nanosheets for Visible-Near-Infrared Photocatalytic Hydrogen Evolution
Small, 12(12), 1640–1648.
2016 journal article
The Dynamic Phase Transition Modulation of Ion-Liquid Gating VO2Thin Film: Formation, Diffusion, and Recovery of Oxygen Vacancies
Advanced Functional Materials, 26(20), 3532–3541.
2016 journal article
Trimetallic TriStar Nanostructures: Tuning Electronic and Surface Structures for Enhanced Electrocatalytic Hydrogen Evolution
Advanced Materials, 28(10), 2077–2084.
2015 journal article
Atomic Scale Analysis of the Enhanced Electro- and Photo-Catalytic Activity in High-Index Faceted Porous NiO Nanowires
Scientific Reports, 5(1).
2015 journal article
Efficient and tunable fluorescence energy transfer via long-lived polymer excitons
Polymer Chemistry, 6(10), 1698–1702.
2014 journal article
Controllably Interfacing with Metal: A Strategy for Enhancing CO Oxidation on Oxide Catalysts by Surface Polarization
Journal of the American Chemical Society, 136(42), 14650–14653.
2014 journal article
Designing p-Type Semiconductor-Metal Hybrid Structures for Improved Photocatalysis
Angewandte Chemie, 126(20), 5207–5211.
2014 journal article
Integration of an Inorganic Semiconductor with a Metal-Organic Framework: A Platform for Enhanced Gaseous Photocatalytic Reactions
Advanced Materials, 26(28), 4783–4788.
2014 journal article
Metal-Organic Frameworks: Integration of an Inorganic Semiconductor with a Metal-Organic Framework: A Platform for Enhanced Gaseous Photocatalytic Reactions (Adv. Mater. 28/2014)
Advanced Materials, 26(28), 4907–4907.
2014 journal article
Polymerization-Enhanced Intersystem Crossing: New Strategy to Achieve Long-Lived Excitons
Macromolecular Rapid Communications, 36(3), 298–303.
2014 journal article
Two-dimensional g-C3N4: an ideal platform for examining facet selectivity of metal co-catalysts in photocatalysis
Chem. Commun., 50(46), 6094–6097.
2013 journal article
Labeling Thiols on Proteins, Living Cells and Tissues with Enhanced Emission Induced by FRET
Scientific Reports, 3(1).
2013 journal article
Multifunctional Fluorescent Probe for Sequential Detections of Glutathione and Caspase-3 in Vitro and in Cells
Analytical Chemistry, 85(13), 6203–6207.
Updated: September 28th, 2021 15:21
2021 - present
2019 - 2021
2017 - 2018
Updated: May 22nd, 2018 04:12
2012 - 2017
2015 - 2016
2007 - 2011
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