YG
Yi Gao
cond-mat.mtrl-sciphysics.chem-phdensity functional theorydensity functional calculationsDFToxygen vacancyab initio calculationsCeO2cerium oxideelectronic structure
On Valency
published · living versionsW_6zw574ka·v2 · currentpublished
Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative Exploration
with Ruili Li, Rui Qi, Shuoqi Zhang, Qingli Tang +3
2 versions
Preprints & journals
145 papers in the corpus · 2005–2026Beyond Phase Selectivity in Conversion Copper Selenides Cathode through Activated Anionic Redox.42912309 · Sun, Yuanhe, Yang, Junwei, Lin, Mengru et al.2026 · 0 citationsJournal of the American Chemical Society. 2026;148(41):44833-44843
Autocata: Reaction-network-guided autonomous catalyst screening via capability-centric AI2609.39060v1 · Ruili Li, Rui Qi, Qingqing Mao et al.2026 · 0 citationsarXiv
Electricity-Price-Driven Equivalence Ratio Optimization for Low-Carbon Hydrogen Production from RDF via Plasma Reforming.42916441 · Gao, Yi, Wang, Haiming, Chang, Dongwu et al.2026 · 0 citationsEnvironmental science & technology. 2026;60(38):27079-27091
Redefining Atomically Dispersed Catalyst Stability via Entropy.42701229 · Zhu, Beien, Chen, Shiyuan, Jiang, Ying et al.2026 · 2 citationsJournal of the American Chemical Society. 2026;148(34):36475-36484
Design of multi-site single-atom alloy catalysts for tandem CH4 conversion.42312492 · Qi, Rui, Zhu, Beien, Gao, Yi2026 · 0 citationsPhysical chemistry chemical physics : PCCP. 2026;28(26):15708-15714
Design Principles for Nanobubble Regulation on Electrocatalytic Interfaces.42345398 · Li, Ruili, Ling, Cheng, Gao, Yi et al.2026 · 0 citationsThe journal of physical chemistry letters. 2026;17(27):7719-7726
Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative Exploration2606.22926v2 · Ruili Li, Rui Qi, Shuoqi Zhang et al.2026 · 0 citationsarXivon Valency
Visualizing the Hidden Atomic Pathways of Iron Oxidation.42265986 · Tu, Wei, Zhang, Shuoqi, Zeng, Zhen et al.2026 · 4 citationsJournal of the American Chemical Society. 2026;148(24):25023-25036
ChatMOSP: A Chemistry-Grounded Mobile Agent for Working-State Catalyst Simulations2605.24265v1 · Sanyang Ye, Rui Qi, Beien Zhu et al.2026 · 0 citationsarXiv
Atomic-level insights into the high intrinsic thermostability of individual anatase TiO2 nanocrystals through surface-locking effects.42161944 · Guo, Xiaoyun, Zhang, Yujing, Yang, Chao et al.2026 · 0 citationsNature communications. 2026;17(1)
Generative intelligence explores the chemical space of ten million catalysts.42181064 · Li, Ruili, Zhang, Shuoqi, Tang, Qingli et al.2026 · 2 citationsChemical science. 2026;17(26):12996-13006
Size-Dependent Structural Transitions Dictate Synergy and Function in Ni-Ru Bimetallic Catalysts.41555585 · Zhang, Shiyu, Gao, Yi, Xu, Shaojun et al.2026 · 0 citationsAngewandte Chemie (International ed. in English). 2026;65(9):e4017792
Breaking the Conversion Limit in an Intercalation-Type Cathode by Loosening Aqueous Cation Coordination.40884199 · Zhang, Wei, Yang, Junwei, Lin, Mengru et al.2025 · 3 citationsAdvanced materials (Deerfield Beach, Fla.). 2025;37(43):e07108
Core-Shell Catalysts with Superhydrophobicity for Enhanced Oxygen Reduction Kinetics in Zinc-Air Batteries.40843957 · Huang, Shijian, Gao, Yi, Chen, Ting et al.2025 · 8 citationsSmall (Weinheim an der Bergstrasse, Germany). 2025;21(39):e06727
Electron Donors in the Intertwined Interface Restore Oxy-Substituted Selenides.40708087 · Sun, Yuanhe, Yang, Junwei, Zhang, Wei et al.2025 · 4 citationsJournal of the American Chemical Society. 2025;147(31):28151-28160
In situ observation of soft X-ray-triggered nanoscale phase transitions in perfluorocarbon microdroplets.40652831 · Ji, Yuwen, Wang, Yao, Fang, Mingzheng et al.2025 · 0 citationsJournal of colloid and interface science. 2025;700(Pt 1):138314
Unveiling the intermediate hydrated proton in water through vibrational analysis on the 1750 cm-1 signature.40593601 · Yang, Xuanye, Wu, Yu, Deng, Siyu et al.2025 · 6 citationsNature communications. 2025;16(1):5764
Dual-Functional Organosilicon Additives Containing Methacrylate and Trimethoxysilyl Groups Enhancing Impact Toughness of Polylactide (PLA): Structure-Property Relationship.40573033 · Głowacka, Julia, Frydrych, Miłosz, Romańczuk-Ruszuk, Eliza et al.2026 · 8 citationsMaterials (Basel, Switzerland). 2025;18(12)
Particle Hopping and Coalescence of Supported Au Nanoparticles in Harsh Reactive Environments.40261695 · Zhang, Shuoqi, Han, Yu, Li, Xiao-Yan et al.2025 · 29 citationsJournal of the American Chemical Society. 2025;147(18):15796-15805
Revealing the Non-Arrhenius Migration of Oxygen Vacancies at the CeO2(111) Surface.40188424 · Zhang, Yujing, Cai, Huabing, Zhu, Beien et al.2025 · 14 citationsThe journal of physical chemistry letters. 2025;16(15):3734-3740
Deciphering the structural code for the face-centered-cubic ligand protected intermetallic AuAg nanoclusters.40145470 · Wang, Endong, Gao, Yi2025 · 0 citationsThe Journal of chemical physics. 2025;162(12)
Advancing the Understanding of Oxygen Vacancies in Ceria: Insights into Their Formation, Behavior, and Catalytic Roles.40313811 · Han, Zhong-Kang, Liu, Wen, Gao, Yi2025 · 181 citationsJACS Au. 2025;5(4):1549-1569
Light-driven propane dehydrogenation by a single-atom catalyst under near-ambient conditions.40119166 · Kang, Leilei, Zhu, Beien, Gu, Qingqing et al.2026 · 55 citationsNature chemistry. 2025;17(6):890-896
Accelerating Global Optimization of Cerium Oxide Nanocluster Structures with High-Dimensional Neural Network Potential.39998976 · Shi, Jinyuan, Ren, Qinghua, Gao, Yi2025 · 10 citationsThe journal of physical chemistry. A. 2025;129(9):2190-2199
Decoupling many-body interactions in the CeO2(111) oxygen vacancy structure with statistical learning and cluster expansion.39801491 · Zhang, Yujing, Han, Zhong-Kang, Zhu, Beien et al.2025 · 8 citationsNanoscale. 2025;17(8):4531-4542
Reversible multivalent carrier redox exceeding intercalation capacity boundary.39747051 · Sun, Yuanhe, Qi, Rui, Lei, Qi et al.2025 · 17 citationsNature communications. 2025;16(1):343
MOSP: A user-interface package for simulating metal nanoparticle's structure and reactivity under operando conditions.39282840 · Ying, Lei, Zhu, Beien, Gao, Yi2024 · 3 citationsThe Journal of chemical physics. 2024;161(11)
Simulating Structural Dynamics of Metal Catalysts under Operative Conditions.39110671 · Gao, Yi, Zhu, Beien2024 · 13 citationsThe journal of physical chemistry letters. 2024;15(32):8351-8359
Oscillatory Active State of a Pd Nanocatalyst Identified by In Situ Capture of the Instantaneous Structure-Activity Change at the Atomic Scale.38942067 · Tang, Min, Li, Songda, Zhu, Beien et al.2024 · 34 citationsJournal of the American Chemical Society. 2024;146(27):18341-18349
Introduction to nanoclusters: from theory to application.38989512 · Gao, Yi, Cheng, Daojian, Wang, Zhigang2024 · 2 citationsNanoscale advances. 2024;6(14):3474-3475
Unexpected large charge transfer rate mediated by adenine in twisted DNA structure.39020924 · Song, Yongshun, Gao, Yi, Fang, Haiping2024 · 1 citationPhysical review. E. 2024;109(6-1):064412
Dynamic Active Sites In Situ Formed in Metal Nanoparticle Reshaping under Reaction Conditions.38818067 · Li, Xiao-Yan, Ou, Pengfei, Duan, Xinyi et al.2024 · 34 citationsJACS Au. 2024;4(5):1892-1900
Diachronic evolvement from tetra-icosahedral to quasi-hexagonal close-packed bimetal clusters.38846395 · Tang, Shisi, Wang, Endong, Wu, Yanzhen et al.2024 · 6 citationsChemical science. 2024;15(22):8372-8379
Exploring the stable structures of cerium oxide nanoclusters using high-dimensional neural network potential.38752131 · Cai, Huabing, Ren, Qinghua, Gao, Yi2024 · 6 citationsNanoscale advances. 2024;6(10):2623-2628
High or Low Coordination: Insight into the Active Site of Pt Nanoparticles toward CO Oxidation.37890150 · Duan, Xinyi, Ying, Lei, Li, Xiao-Yan et al.2023 · 13 citationsThe journal of physical chemistry letters. 2023;14(44):9848-9854
Accumulative Delocalized Mo 4d Electrons to Bound the Volume Expansion and Accelerate Kinetics in Mo6S8 Cathode for High-Performance Aqueous Cu2+ Storage.37772918 · Ren, Zhiguo, Sun, Yuanhe, Lei, Qi et al.2026 · 21 citationsACS nano. 2023;17(19):19144-19154
H2 + H2O → H4O: Synthesizing Hyperhydrogenated Water in Small-Sized Fullerenes?36696284 · Wang, Endong, Gao, Yi2023 · 5 citationsThe journal of physical chemistry. A. 2023;127(5):1190-1195
Initiating Reversible Aqueous Copper-Tellurium Conversion Reaction with High Volumetric Capacity through Electrolyte Engineering.36482793 · Sun, Yuanhe, Zhao, Yuanxin, Lei, Qi et al.2023 · 36 citationsAdvanced materials (Deerfield Beach, Fla.). 2023;35(9):e2209322
Identifying the morphology of Pt nanoparticles for the optimal catalytic activity towards CO oxidation.36422007 · Duan, Xinyi, Li, Xiao-Yan, Zhu, Beien et al.2022 · 9 citationsNanoscale. 2022;14(47):17754-17760
Reply to the 'Comment on "Real-time atomistic simulation of the Ostwald ripening of TiO2 supported Au nanoparticles"' by V. P. Zhdanov, Nanoscale, 2022, 14, DOI: 10.1039/D1NR05352C.36300509 · Zhu, Beien, Qi, Rui, Gao, Yi2022 · 1 citationNanoscale. 2022;14(43):16324
Comparison of the hydrogen extraction reactions of isopentane molecules and ions.36193791 · Gao, Yi, Yang, Bin, Zhao, Yang2022 · 3 citationsPhysical chemistry chemical physics : PCCP. 2022;24(39):24524-24534
Unveiling the Au Surface Reconstruction in a CO Environment by Surface Dynamics and Ab Initio Thermodynamics.36099447 · Han, Yu, Li, Xiao-Yan, Zhu, Beien et al.2022 · 12 citationsThe journal of physical chemistry. A. 2022;126(37):6538-6547
Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?36277652 · Qu, Mengyang, Huang, Gang, Liu, Xinyi et al.2024 · 60 citationsChemical science. 2022;13(35):10546-10554
Investigation of the Stability and Hydrogen Evolution Activity of Dual-Atom Catalysts on Nitrogen-Doped Graphene.35893525 · Zhou, Qiansong, Zhang, Meng, Zhu, Beien et al.2024 · 18 citationsNanomaterials (Basel, Switzerland). 2022;12(15)
Asymmetrically Doping a Platinum Atom into a Au38 Nanocluster for Changing the Electron Configuration and Reactivity in Electrocatalysis.35638166 · Liu, Xu, Wang, Endong, Zhou, Meng et al.2022 · 103 citationsAngewandte Chemie (International ed. in English). 2022;61(31):e202207685
Study on Chemical Bond Dissociation and the Removal of Oxygen-Containing Functional Groups of Low-Rank Coal during Hydrothermal Carbonization: DFT Calculations.34632233 · Dang, Han, Wang, Guangwei, Yu, Chunmei et al.2021 · 21 citationsACS omega. 2021;6(39):25772-25781
Facet-Dependent Oxidative Strong Metal-Support Interactions of Palladium-TiO2 Determined by In Situ Transmission Electron Microscopy.34352928 · Tang, Min, Li, Songda, Chen, Shiyuan et al.2021 · 154 citationsAngewandte Chemie (International ed. in English). 2021;60(41):22339-22344
In Situ Resolving the Atomic Reconstruction of SnO2 (110) Surface.34410724 · Li, Guanxing, Li, Songda, Han, Zhong-Kang et al.2021 · 37 citationsNano letters. 2021;21(17):7309-7316
The dynamic interplay between water and oxygen vacancy at the near-surface of ceria.34256364 · Han, Zhong-Kang, Duan, Xinyi, Li, Xiaoyan et al.2021 · 9 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2021;33(42)
Elucidating the stabilities and properties of the thiolate-protected Au nanoclusters with detaching the staple motifs.34340381 · Wang, Endong, Gao, Yi2021 · 8 citationsThe Journal of chemical physics. 2021;155(4):044302
Career total: 295 works. 145 are in this corpus.Showing the 50 most recent.
Profile built from the corpus for this byline.
Author records are still filling in while the Hub is in alpha. If this is your page, you'll be able to claim it soon. Spot a mistake? Tell us.