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ResearcherID: K-9798-2017

Keywords

Computational Catalysis

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China

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Works (9)

Active Site Fluxional Restructuring as a New Paradigm in Triggering Reaction Activity for Nanocluster Catalysis

Accounts of Chemical Research
2021-10-19 | Journal article
DOI: 10.1021/acs.accounts.1c00413
Part of ISSN: 0001-4842
Part of ISSN: 1520-4898
Source: Self-asserted source
Geng Sun

Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts

ACS Catalysis
2021-02-05 | Journal article
DOI: 10.1021/acscatal.0c05421
Part of ISSN: 2155-5435
Part of ISSN: 2155-5435
Source: Self-asserted source
Geng Sun

Dual redox mediators accelerate the electrochemical kinetics of lithium-sulfur batteries

Nature Communications
2020-12 | Journal article
DOI: 10.1038/s41467-020-19070-8
Part of ISSN: 2041-1723
Source: Self-asserted source
Geng Sun

Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation

ACS Catalysis
2020-05-01 | Journal article
DOI: 10.1021/acscatal.0c00824
Part of ISSN: 2155-5435
Part of ISSN: 2155-5435
Source: Self-asserted source
Geng Sun

Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization

The Journal of Chemical Physics
2019-11-21 | Journal article
DOI: 10.1063/1.5129296
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Geng Sun

Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks

Journal of Chemical Theory and Computation
2019-10-08 | Journal article
DOI: 10.1021/acs.jctc.9b00465
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Source: Self-asserted source
Geng Sun

Atomically Dispersed Pt1–Polyoxometalate Catalysts: How Does Metal–Support Interaction Affect Stability and Hydrogenation Activity?

Journal of the American Chemical Society
2019-05-22 | Journal article
DOI: 10.1021/jacs.9b00486
Part of ISSN: 0002-7863
Part of ISSN: 1520-5126
Source: Self-asserted source
Geng Sun

Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity

Journal of the American Chemical Society
2018-02-28 | Journal article
DOI: 10.1021/jacs.7b11239
Part of ISSN: 0002-7863
Part of ISSN: 1520-5126
Source: Self-asserted source
Geng Sun

Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2⇌ CH + H on Ni(111) as a case study

The Journal of Chemical Physics
2015-12-21 | Journal article
DOI: 10.1063/1.4937483
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Geng Sun
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