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Fast Interfacial Defluorination Kinetics Enables Stable Cycling of Low-Temperature Lithium Metal Batteries Li XP; Li MH; Liu Y; Jie YL; Chen YW; Li WX; Zhang YC; Cheng T*; Gu M*; Jiao SH; Cao RG*; Submitted 2023, , .
Efficient CO Electroreduction to Methanol by CuRh Alloys with Isolated Rh Sites Zhang JB; Yu PP; Peng C; Lv XM; Liu ZZ; Cheng T*; Zheng GF*; Submitted 2023, , .
Impact of Lithium Nitrate Additives on the Solid Electrolyte Interphase in Lithium Metal Batteries Wang MW; Sun QT; Liu Y*; Yan ZA; Xu QY; Wang B; Li YH*; Wang XF; Cheng T*; Submitted 2023, , .
Enhancing Solid Electrolyte Interphase Formation on Lithium Metal Anodes with Fluorinated Aromatic Diluents Zhang Z; Liu Y*; Sun QT; Yan ZG; Xu QY; Wang B; Li YH*; Cheng T*; Submitted 2023, , .
Incremental Molecule Design towards Stable Solid Electrolyte Interphase on Lithium Metal Anode from in-silico simulation Ma BY; Liu Y; Sun QT; Yu PP; Xu L; Yang H; Xie M; Cheng T*; Submitted 2023, , .
Elucidating Solid Electrolyte Interphase Formation in Sodium-Based Batteries: Key Reductive Reactions and Inorganic Composition Liu Y; Sun QT; Yue BT; Zhang YY; Cheng T*; Submitted 2023, , .
Hydrogen Evolution and Suppression in Lithium Metal Battery Liu Y; Zhang JY; Wang XF; Sun QT; Zhang YY; Li H; Cheng T*; Submitted 2023, , .
Regulating Inner Helmholtz Plane with A Small Addition of High Donor Additive for Efficient Zn Anode Reversibility Luo JR; Xu L; Zhou YJ; Yan TR; Shao YY; Yang DZ; Zhang L; Xia Z; Wang TH; Zhang L; Cheng T*; Shao YL*; Angew. Chem., Int. Ed. 2023, , ASAP.
Precisely Optimizing Polysulfides Adsorption and Conversion by Local Coordination Engineering for High-Performance Li-S Batteries Yuan C; Song XC; Zeng P; Liu GL; Zhou SH; Zhao G; Li HT; Yan TR; Mao J; Yang H; Cheng T; Wu JP*; Zhang L*; Nano Energy 2023, , ASAP.
Enabling long-life 450 Wh kg-1 lithium metal battery with ultra-lean electrolyte J.e YL; Wang SY; Weng ST; Liu Y; Tang C; Li XP; Zhang ZF; Zhang YC; Chen YW; Huang FY; Xu YL; Li WX; Guo YZ; He ZX; Ren XD; Lu YH; Cao RG; Yan PF; Cheng T*; Wang XF*; Jiao SH*; Xu DS*; Submitted 2023, , .
Atomistic Origin of Portland Cement Paste Expansion from Ettringite Formation and its Effects on Concrete Durability: In-silico Study Botero AJ; Cheng T; Goddard WA; Liu LC; Submitted 2023, , .
Kinetic hindrance and LiF-rich interphase stabilize branched weakly solvating electrolytes on high-voltage cathodes Chen YW; Jie YL; Liu Y; Li MH; Zhang ZF; Tang C; Li WX; Li XP; Liu Y; Yi YH; Yan PF*; Gu M*; Cheng T*; Cao RG*; Jiao SH*; Submitted 2022,
A Robust and General Synthesis of High-Entropy Nanoalloys with Programmable Structures and Compositions Li MF; Huang CM; Yang H; Wang Y; Song XC; Cheng T; Liu MC; Lu YF; Huang HW*;Submitted 2023, .
Stable and oxidative charged Ru enhance the oxygen evolution reaction activity in two-dimensional ruthenium-iridium oxide Zhu WX; Song XC; Liao F; Huang H; Shao Q; Zhou YJ; Ma MJ; Wu J; Yang H; Yang HW; Wang M; Shi J; Cheng T*; Shao MW*; Liu Y*; Kang ZH*;Submitted 2023, , .
Far-from-equilibrium electrosynthesis of hierarchical and self-supporting high-entropy alloy nanostructures Wang YN; Yang H; Zhang Z; Meng XY; Cheng T; Qin GW; Li S*;Submitted 2023, , .
Elucidating the Mechanism of Nonflammable Electrolytes in Lithium Metal Batteries Wu JY; Tang HC; Sun QT; Liu Y*; Zhou QW; Feng S; Yu PP; Cheng T*;Submitted 2022, , .
The operation active site of O2 reduction to H2O2 over ZnO Zhou YJ; Xu L; Wu J; Zhu WX; He TW; Yang H; Huang H; Cheng T*; Liu Y*; Kang ZH*;Submitted 2022, , .
Phase-dependent intrinsic oxygen evolution activity on iridium oxide Fan ZL; Zhou YJ; Sun QT; Zhu WX; Liao F; Shao Q; Yu K; Yang H; Huang H; Bao KL; Zhang TY; Cheng T; Liu Y*; Shao MW*; Kang ZH*;Submitted 2022, , .
Metastable Hexagonal Phase SnO2Nanoribbons with Active Edge Sites for Efficient Hydrogen Peroxide Electrosynthesis in Neutral Media Zhang Y; Wang MW; Zhu WX; Fang MM; Ma MJ; Liao F*; Shao Q; Yang H*; Cheng T; Shao MW*; Kang ZH*; Angew. Chem., Int. Ed. 2023, , ASAP.
Origin of dendrite-free lithium deposition in concentrated electrolytes Chen YW; Li MH; Liu Y; Jie YL; Li WX; Huang FY; Li XP; He ZX; Ren XD; Chen YH; Meng XH; Cao RG*; Cheng T*; Gu M*; Jiao SH*; Nat. Commun. 2023, 14, 2655.
Preferential Decomposition of the Major Anion in a Dual-Salt Electrolyte Facilitates the Formation of Organic-Inorganic Composite Solid Electrolyte InterphaseQi F; Yu PP; Zhou QW; Liu Y*; Sun QT; Ma BY; Ren XG*; Cheng T*; J. Chem. Phys. 2023, 158, 104704.
The Hydrogen Evolution Reaction on Platinum (100) and (111) Surfaces is dominated by the Edges Huang ZH; Cheng T; Shah AH; Zhong GY; Wan CZ; Wang PQ; Ding MN; Huang J; Wan Z; Wang SB; Cai J; Peng BS; Liu HT; Huang Y*; Goddard WA*; Duan XF*; Submitted 2022, , .
Temperature-dependent interphase and Li+ transportation in lithium metal battery Weng ST; Zhang X; Yang GJ; Zhang SM; Liu QY; Liu Y; Cheng T; Peng CX; Chen HX; Li YJ; Chen LQ; Wang ZX; Wang XF; Submitted 2022,
Lattice and Surface Engineering of Ruthenium Nanostructures for Enhanced Hydrogen Oxidation Catalysis Dong YT; Sun QT; Zhan CH; Zhang JT; Yang H; Cheng T; Xu Y*; Hu ZW; Pao CW; Geng HB; Huang XQ*; Adv. Funct. Mater. 2023, 33, 2210328.
Nanoconfined molecular catalysts in integrated gas diffusion electrodes for high-current-density CO2 electroreduction Lv XZ; Liu Q; Yang H; Wang JH; Li XT; Zhu SQ; Yan JH; Wu AJ*; Cheng T*; Wu HB*; Adv. Funct. Mater. 2022, , .
Correlating Electrolyte Solvation, Interphasial Structure and Deposition Morphology of Lithium Metal Anode in Ether-based Electrolytes Chen YW; Li MH; Liu Y; Jie YL; Li WX; Huang FY; Li XP; He ZX; Ren XD; Cao RG*; Cheng T*; Gu M*; Jiao SH*; Submitted 2022, , .
Pre-activation of CO2 at Cobalt Phthalocyanine-Mg(OH)2 Interface for Enhanced Turnover Rate FL Lyu; BY Ma; XL Xie; DQ Song; YB Lian; H Yang; W Hua; Sun Sun; J Zhong; Z Deng; Cheng T*; Y Peng*; Adv. Funct. Mater. 2023, , ASAP.
Tunable Lattice Strain Dominated Catalytic Activity over a Model Electrocatalyst of Porous Flexible Iridium Nanosheet Wang M; Sun QT; Fan ZL; Zhu WX; Wu J; Zhou YJ; Yang H; Huang H; Ma MJ; Cheng T*; Shao MW*; kang ZH*; Submitted 2022, , .
Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery Sun QT; Xiang Y; Liu Y; Xu L; Leng TL; Ye YF; Fortunelli A*; Goddard WA*; Cheng T*; J. Phys. Chem. Lett. 2022, 13, 8047–8054.
Molecular Crowding Effect Mimicking Cold Resistant Plant to Stabilize Zinc Anode with Wider Service Temperature Range Ren HZ; Li S; Wang B*; Zhang YY; Wang T; Lv Q; Zhang XY; Wang L; Han X; Jin F; Bao CY; Zhang N; Yan PF; Wang DL*; Cheng T*; Liu HK; Dou SX*; Adv. Mater. 2022, , 2208237.
The lattice strain dominated catalytic activity in single-metal nanosheet Wang M; Sun QT; Fan ZL*; Zhu WX; Liao F; Wu J; Zhou YJ; Yang H; Huang H; Ma MJ; Cheng T*; Shao Q*; Shao MW*; Kang ZH*; J. Mater. Chem. A 2023, 11, 4037-4044.
DFT-ReaxFF Hybrid Molecular Dynamics Investigation of the Decomposition Effects of Localized High-Concentration Electrolyte in Lithium Metal Batteries: LiFSI/DME/TFEO Lu YM; Sun QT; Liu Y*; Yu PP; Zhang YY; Lu JC; Huang HC; Yang H*; Cheng T*; Phys. Chem. Chem. Phys. 2022, 24, 18684-18690.
Enhanced electroreduction of CO2 to C2+ products on heterostructured Cu/oxide electrodes Li XT; Liu Q; Wang JH; Meng DC; Shu YJ; Lv XZ; Zhao B; Yang H; Cheng T; Gao QS; Li LS; Wu HB*; Chem 2022, 8, 2148-2162.
Unveiling the Local Structure and Electronic Properties of PdBi Surface Alloy for Selective Hydrogenation of Propyne Wang XC; Chu MY; Wang MW; Zhong QX; Chen JT; Wang ZQ; Cao MH; Yang H; Cheng T; Zhang Q; Chen JX; Sham TK; ACS Nano 2022, 16, 16869.
Dynamics at the In2O3/Pd(111) Interface: Pd-promoted Room-Temperature Reduction of In2O3 and Reduction-Driven Structural Dynamics Zhang XQ*; Goodman K; Yuan Q; Tong X; Su ZK; Cheng T*; Blum M*; Submitted 2022, .
Origin of the exceptional selectivity of NaA zeolite for the radioactive isotope of 90Sr2+ Hao WF; Yan NN; Xie M; Yan XJ; Guo XL; Bai P; Cheng T*; Guo P; Yan WF*; Inorg. Chem. Front. 2022, 9, 6258.
Advanced Characterization and Simulation Methods for Promoting Mechanistic Understanding of Lithium Deposition and Solid-Electrolyte Interphase (SEI) Formation: Recent Progress, Limitations, and Future Perspectives X YL; Dong K; J YL; Adelhelm PE; Chen YW; Xu L; Yu PP; Kim JH; Kochovski Z; Yu ZL; Li WX; Lebeau J; Yang SH; Cao RG; Jiao SH; Cheng T*; Manke I*; Lu Y*; Adv. Energy Mater. 2022, 12, 2200398.
Multiscale Simulation of Solid Electrolyte Interphase Yu PP; Xu L; Ma BY; Yang H; Liu Y; Cheng T*; Energy Storage Science and Technology 2022, 11, 921-928.
Stimulating the pre-catalyst redox reaction and proton-electron transfer process of cobalt phthalocyanine for CO2 electroreduction Li HY; Wei J*; Gan L; Cheng T; Li J*; J. Phys. Chem. C 2022, 126, 9665–9672.
Boosting electrocatalytic CO2–to–ethanol production via asymmetric C–C coupling Wang PT; Yang H; Cheng Y; Tang C; Wu Y; Zheng Y; Cheng T; Davey K; Huang XQ*; Qiao SZ*; Nat. Commun. 2022, 13, 3754.
Determining Hydronium pKa on Platinum Surface and Impact on Hydrogen Evolution Reaction Zhong GY; Cheng T; Huang ZH; Wan CZ; Shah AH; Wang SB; Huang Y*; Goddard WA*; Duan Xiangfeng*; Proc. Natl. Acad. Sci. U.S.A. 2022, 119, e2208187119.
Coherent Hexagonal Platinum Skin on Nickel Nanocrystals for Enhanced Hydrogen Evolution Activity Liu K; Yang H; Jiang YL; Liu ZJ; Zhang SM; Zhang ZX; Lu YM; Cheng T*; Terasaki O*; Zhang Q*; Gao CB*; Nat. Commun. 2023, , ASAP.
Formation of Linear Oligomers in Solid Electrolyte Interphase via Two-Electron Reduction of Ethylene Carbonate Liu Yue; Wu Yu; Sun Qintao; Ma Bingyun; Yu Peiping; Xu Liang; Xie Miao; Yang Hao; Cheng T*; Adv. Theory Simul. 2022, 5, 2100612.
Single-site Pt doped RuO2 hollow nanospheres with interstitial C for high-performance acidic overall water splitting Wang J; Yang H; Li F; Li LG; Wu JB; Liu SH; Cheng T; Xu Y*; Shao Q; Huang XQ*; Sci. Adv. 2022, 8, eabl9271.
TiH2 quantum dots exfoliated via facile sonication as bifunctional electrocatalysts for Li-S batteries Yan TR; Wu Y; Gong F; Cheng C; Mao J; Dai KH; Cheng L*; Cheng T*; Zhang L*; ACS Appl. Mater. Interfaces 2022, 14, 6937–6944.
Harmonizing Graphene Laminate Spacing and Zn-ion Solvated Structure toward Efficient Compact Capacitive Charge Storage Luo JR; Xu L; Wang Q; Liu HM; Wang YS; Shao YY; Wang ML; Yang DZ; Li S; Zhang L; Xia Z; Cheng T*; Shao YL*; Adv. Funct. Mater 2022, 32, 2112151.
Exclusive CO-to-acetate electroconversion via hydroxide-paired CO–CO coupling reaction Cui CY; Yang H; Wen YZ; Niu WZ; Ni FL; Yu PP; Jiang TW; Wang N; Ye JY; Finfrock YZ; Zhang XD; Chen PN; Cai WB; Xia YY; Cheng T*; Li J*; Peng HS*; Zhang B*; Submitted 2022, , .
Multiscale Simulation of Solid Electrolyte Interface Formation in Fluorinated Diluted Electrolyte with Lithium Anode Yu PP; Sun QT; Liu Y; Ma BY; Yang H; Xie M; Cheng T*; ACS Appl. Mater. Interfaces 2022, 14, 7972–7979.
From n-alkane to polyacetylene on Cu (110): Linkage modulation in Chain Growth Hao ZM; Zhang JJ; Xie M; Li XC; Wang LN; Liu Y; Niu KF; Wang JB; Song LY; Cheng T; Zhang HM; Chi LF*; Sci. China Chem. 2022, 8, 733–739.
The exclusive surface and electronic effects of Ni on promoting the activity of Pt towards alkaline hydrogen oxidation Wang KC; Yang H; Zhang JT; Ren GM; Cheng T; Xu Y*; Huang XQ*; Nano Res. 2022, 15, 5865-5872.
Ligand-Mediated Self-Terminating Growth of Single-Atom Pt on Au Nanocrystals for Improved Formic Acid Oxidation Activity Liu MX; Liu ZJ; Xie M; Zhang ZX; Zhang SM; Cheng T*; Gao CB*; Adv. Energy Mater. 2022, 12, 2103195.
Rh/RhOx nanosheets as pH-universal bifunctional catalysts for hydrazine oxidation and hydrogen evolution reactions Yang JJ; Xu L; Zhua WX; Xie M; Liao F*; Cheng T*; Kang ZH; Shao MW*; J. Mater. Chem. A 2022, 10, 1891-1898.
Reduction Mechanism of Solid Electrolyte Interphase Formation on Lithium Metal Anode: Fluorine-rich Electrolyte Wu Y; Sun QT; Liu Y; Yu PP; Ma BY; Yang H; Xie M; Cheng T*; J. Electrochem. Soc. 2022, 169, 010503.
In Situ Formation of Circular and Branched Oligomers in Localized High Concentration Electrolyte at Lithium−metal Solid Electrolyte Interphase: A Hybrid ab initio and Reactive Molecular Dynamics Liu Y; Sun QT; Yu PP; Ma BY; Yang H; Zhang JY; Xie M; Cheng T*; J. Mater. Chem. A 2022, 10, 632-639.
Promoting Oxidation State Transition of Nickel in Single-Layer NiFeB Hydroxide Nanosheets for Efficient Oxygen Evolution Bai YK; Wu Y; Zhou XC; Ye YF; Nie KQ; Wang JO; Xie M; Zhang ZX; Liu ZJ; Cheng T*; Gao CB*; Nat. Commun. 2022, 13, 6094.
Molecular Understanding of Interphase Formation via Operando Polymerization on Lithium Metal Anode J.e YL; Xu YL; Chen YW; Xie M; Liu Y; Huang FY; L ZW; Kochovski Z; Zheng L; Song PD; Hu CS; Qi ZM; Li XP; Wang SY; Shen YB; Chen LW; You YZ; Cao RG; Lu Y*; Cheng T*; Xu K*; Jiao SH*; Goddard WA; Cell Reports Physical Science 2022, 3, 101057.
Au-activated N motifs in Non-coherent Cupric Porphyrin Metal Organic Frameworks for Promoting and Stabilizing Ethylene Production Zhang X; Xie M; Xie XL; Xiong LK; Sun H; Lu YT; Mu QQ; Rummeli MH; Xu JB; Li S; Zhong J; Deng Z; Ma BY; Cheng T*; Goddard WA*; Peng Y*; Nat. Commun. 2022, 13, 63.
Hofmann-Type Metal–Organic Framework Nanosheets for Oxygen Evolution Wang TT; Wu Y; Han Y; Xu PW; Yang H; Jiang YB; Wen JW; J WJ*; Cheng T; ACS Appl. Nano Mater. 2021, 4, 14161–14168.
Self-supported hierarchical crystalline carbon nitride arrays with triazine-heptazine heterojunctions for highly efficient photoredox catalysis Sun ZZ; Dong HZ; Yuan Q; Tang YY; Wang W; Jiang YB; Wen JW; He JQ; Cheng T; Huang LM*; Chem. Eng. Sci. 2022, 435, 134865.
In-silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2 Xu L; Xie M; Yang H; Yu PP; Ma BY; Cheng T*; Goddard WA*; Top. Catal. 2022, 65, 234–241.
Facet-selective deposition of ultrathin Al2O3 on copper nanocrystals for highly stable CO2 electroreduction to ethylene Li H; Yu PP; Lei RB; Wen P; Ma X; Zeng GS; Toma FM; Qiu YJ; Geyer SM; Wang XW; Cheng T*; Drisdell W*; Angew. Chem. Int. Ed. 2021, 60, 24838-24843.
Anomalous Size Effect of Pt Ultrathin Nanowires on Oxygen Reduction Reaction Yao ZY; Yuan YL; Cheng T; Sun TL; Lu YF; Galindo P; Yang ZL; Gao L; Xu L; Yang H; Huang HW*; Nano Lett. 2021, 21, 9354–9360.
Specific Site Modulation in the 2D Hofmann Type Metal Organic Frameworks Efficient for Oxygen Evolution Reaction Wang TT; Wu Yu; Han Y; Xu PW; Feng XZ; Yang H*; Ji WJ*; Cheng T; Submitted 2021, , .
Assembling covalent organic framework membranes with superhigh ion exchange capacity Wang XY; Shi BB; Yang H; Guan JY; Xu L; Fan CY; You XD; Wang YN; Zhang Z; Cheng T; Zhang RN*; Jiang ZY*; Nat. Commun. 2021, 13, 1020.
Multi-scale Simulation Reveals the Decomposition Mechanism of Electrolyte on Lithium Metal Electrode Zhang YY; Liu Y; Yu PP; Du WX; Ma BY; Xie M; Yang H; Cheng T*; J. Electrochem. 2021, 28, 2105181.
Reaction Mechanism on Sulphur Doped Ni Single-Atom Catalysis for CO2 Reduction Reaction Yuan Q; Li YY; Yu PP; Ma BY; Xu L; Sun QT; Yang H*; Xie M*; Cheng T*; J. Exp. Nanosci. 2021, 16, 256-265.
Predicted operando Polymerization at Lithium Anode via Boron Insertion Liu Y; Yu PP; Sun QT; Wu Y; Xie M; Yang H; Cheng T*; Goddard WA; ACS Energy Lett. 2021, 6, 2320.
Atomistic Mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd Yu PP; Wu Y; Yang H; Xie M; Cheng T*; Goddard WA*; Chin. J. Chem. Phys 2023, 94, .
Core-Shell Nanoparticle with Tensile Strain Enables Highly Efficient Electrochemical Ethanol Oxidation Liu MX; Xie M; Jiang YL; Liu ZJ; Lu YM; Zhang SM; Zhang ZX; Liu K; Zhang Q; Cheng T*; Gao CB*; J. Mater. Chem. A 2021, 9, 15373.
Boosting Hydrogen Production with Ultralow Working Voltage by Selenium Vacancy Enhanced Ultrafine Platinum-Nickel Nanowires J.n Y; Zhang Z; Yang H*; Wang PT; Shen CQ; Cheng T; Huang XQ*; Shao Q*; SmartMat 2022, 3, 130-141.
Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics Hossain D; Zhang Q; Cheng T; Goddard WA*; Luo ZT*; Carbon 2021, 183, 940-947.
Bimetallic PdAu Nanoframes for Electrochemical H2O2 Production in Acids Zhao X; Yang H; Xu J; Cheng T; Li YG*; ACS Mater. Lett. 2021, 3, 996.
Exceptionally active and stable RuO2 with interstitial carbon for water oxidation in acid Wang J; Cheng C; Yuan Q; Yang H; Meng FP; Zhang QH; G L; Cao JL; Li LG; Haw SC; Shao Q; Zhang L; Cheng T; Jiao F; Huang XQ*; Chem 2021, 8, 1673-1687.
Inorganic cation-tailored “trapdoor” effect of the silicoaluminophosphate zeolite for highly selective CO2 separation Wang XH; Yan NN; Xie M; Liu PX; Bai P; Su HP; Wang BY; Wang YZ; Li LB; Cheng T; Guo P*; Yan WF*; Yu JH*; Chem. Sci. 2021, 12, 8803.
Ultrathin Pt-Cu-Ni Ternary Alloy Nanowires with Multimetallic Interplay for Boosted Methanol Oxidation Activity Zhang ZX; Xie M; Liu ZJ; Lu YM; Zhang SM; Liu MX; Liu Kai; Cheng T*; Gao CB*; ACS Appl. Energy Mater. 2021, 4, 6824.
Insight of the pH-dependent Behavior of N Doped Carbon for Oxygen Reduction Reaction by First-principles Calculations Chen MP; Ping Y*; Li Y*; Cheng T*; J. Phys. Chem. C 2021, 125, 26429–26436.
Approaching 100% Selectivity for Electrochemical CO2 Reduction to CO at Low Potential on Ag Using a Surface Additive Buckley A; Cheng T; Oh MH; Su G; Garrison J; Utan S; Zhu CH; Toste DF; Goddard III WA*; Toma FM*; ACS Catal. 2021, 11, 9034.
Sulfur-doped Graphene Anchoring of Ultrafine Au25 Nanoclusters for Electrocatalysis Li MF; Zhang B; Cheng T; Yu SM; Louisia S; Chen CB; Chen SP; Cestellos-Blanco S; Goddard III WA; Yang PD*; Nano Res. 2021, 14, 3509–3513.
Pathway of in situ Polymerization of 1,3-dioxolane in LiPF6 Electrolyte on Li Metal Anode Xie M; Wu Y; Liu Y; Yu PP; Jia R; Ye YF; Goddard III WA*; Cheng T*; Mater. Today Energy 2021, 21, 100730.
Predictions of Chemical Shifts for Reactive Intermediates in CO2 Reduction under operando Conditions Yang Hao; Negreiros F; Sun QT; Xie M; Sementa L; Ye YF; Fortunelli A*; Goddard III WA*; Cheng T*; ACS Appl. Mater. Interfaces 2021, 13, 31554.
Effects of High and Low Salt Concentration in Electrolytes at Lithium−Metal Anode Surfaces using DFT-ReaxFF Hybrid Molecular Dynamics Method Liu Y; Sun QT; Yu PP; Wu Y; Xu L; Yang H; Xie M; Cheng T*; Goddard III WA; J. Phys. Chem. Lett. 2021, 12, 2922–2929.
The DFT-ReaxFF Hybrid Molecular Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at the Lithium-Metal Anode Surfaces Liu Y; Yu PP; Wu Y; Yang H; Miao X; Huai LY; Goddard WA*; Cheng T*; J. Phys. Chem. Lett. 2021, 12, 1300.
Auto-bifunctional Mechanism of Jagged Pt Nanowire for Hydrogen Evolution Kinetics via End-to-End In Situ Simulation Gu GH; Lim JH; Wan CZ; Cheng T; Pu HT; Kim S; Noh J; Choi C; Kim J; Goddard WA*; Duan XF*; Jung YS*; J. Am. Chem. Soc. 2021, 143, 5355–5363.
Selective CO2 Electrochemical Reduction Enabled by a Tri-component Copolymer Modifier on a Copper Surface Wang JC; Cheng T; Fenwick AQ; Rosas-Hernández A; Ko JH; Gan Q; Goddard WA*; Grubbs RH*; J. Am. Chem. Soc. 2021, 143, 2857–2865.
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