Garrett Wang @academicdft
Ph. D. candidate, Density functional theory, Nanjing Normal University. Joined June 2023-
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Honored to invite Prof. Shaofeng Li from USTC, for our next DigCat workshop! He has made profound contribution to catalytic experiments, especially in the field of mediated ammonia synthesis. His 1st-author papers were published in Nature etc Register now: digcat.org
Our new catalysis theory work published in JACS! We identified a new mechanism of weak-binding M-N-C catalysts for ORR. @TohokuUnivAIMR @J_A_C_S "Why Do Weak-Binding M–N–C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?" - JACS pubs.acs.org/doi/10.1021/ja…
Last but not least in this full conference day at #MaXConf2018 Thierry Deutsch from CEA @CEA_Recherche and Juerg Hutter from University of Zurich @uzh_news_en @ictpnews #einfra #eurohpc
Honored to have an interesting (remote) video presentation for SGEST2025. Hope to have a chance to visit Thailand in person next time!
Honored to provide an invited talk in WPI-I2CNER Annual Symposium at Kyushu University! @I2CNER Excited to meet many outstanding materials scientists from different area of Japan!
Excited to see this work by scientists from Argonne National Lab, which directly verify & cite the prediction of our previous paper: …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cs… ! Quantification of Reactive Oxygen Species Produced from Electrocatalytic Materials | ACS Catal pubs.acs.org/doi/10.1021/ac…
Our new work for catalyst design published in Angewandte Chemie! @TohokuUnivAIMR @angew_chem "Data‐Driven Accelerated Discovery Coupled with Precise Synthesis of Single‐Atom Catalysts for Robust and Efficient Water Purification" Angew Chem Int Ed - Wiley onlinelibrary.wiley.com/doi/10.1002/an…
Thank you for highlighting our new work!
Thank you for highlighting our new work!
Explore our FREE Dynamic Database of Solid-State Electrolytes (DDSE)! With >18,659 experimental data and AI-driven insights, it's your great assistant to design cutting-edge materials. Unlock the future of solid-state electrolytes: ddse-database.org #AI #MaterialsScience
Our new collaborative work published in ACS Catalysis! @ACSCatalysis @TohokuUnivAIMR Exceptionally Low-Coordinated Bismuth–Oxygen Vacancy Defect Clusters for Generating Black In2O3 Photocatalysts with Superb CO2 Reduction Performance | ACS Catalysis pubs.acs.org/doi/10.1021/ac…
Our new collaborative work published in Small! @Wiley_Chemistry @TohokuUnivAIMR Well‐Defined PtCo@Pt Core‐Shell Nanodendrite Electrocatalyst for Highly Durable Oxygen Reduction Reaction - Small - Wiley Online Library onlinelibrary.wiley.com/doi/epdf/10.10…
Happening soon today! Still have slots.
Happening soon today! Still have slots.
Thank you for organizing the Webinar!
Thank you for organizing the Webinar!
Another 2024 highlight is the pH-field coupled microkinetic modeling - using structurally well-defined Fe–azaphthalocyanines as the experimental benchmarks, we and Yabu Lab demonstrated the high accuracy of this simulation method for ORR @ChemicalScience pubs.rsc.org/en/content/art…
Another successful case in 2024 with pH-field coupled microkinetic simulations - We made the predictions first about PtNi@Pt catalysts for ORR, validated by the subsequent experimental synthesis and performance tests @NatureComms doi.org/10.1038/s41467…
For the pH-field coupled microkinetic modeling, the consideration of potential of zero changes and solvation effects are important @JMaterChem "The potential of zero charge and solvation effects on single-atom M–N–C catalysts for oxygen electrocatalysis" pubs.rsc.org/en/content/art…
Our 2024 highlight in methodology research: via pH-field coupled simulations, we can more precisely consider the pH-dependent energetics at the RHE scale in the surface Pourbaix diagram, in better agreement with experimental observations @ACS_Langmuir pubs.acs.org/doi/full/10.10…
Following the pH-field coupled simulations introduced above, we derived the pH-dependent microkinetic models at the RHE scale for CO2RR, and identified interesting divergent activity shifts of Sn‐based catalysts in CO2RR under different pH @angew_chem onlinelibrary.wiley.com/doi/full/10.10…
Another highlighted catalysis theory research published in Angew Chem in early 2024: We provided a standard research paradigm to decipher the structure‐activity relation of electrocatalysis, using CO2 reduction as a typical example @angew_chem onlinelibrary.wiley.com/doi/full/10.10…
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