Jiang, De en - Vanderbilt University - Department of Chemical and Biomolecular Engineering

个人简介

EDUCATION PhD, Chemistry (Physical), 2005, University of California, Los Angeles (UCLA) MS, Chemistry (Physical), 2000, Peking University, Beijing, China BS, Chemistry, 1997, Peking University, Beijing, China RESEARCH AND PROFESSIONAL EXPERIENCE 07/2022 – present Professor of Chemical & Biomolecular Engineering, Vanderbilt University 07/2022 – present Adjunct Professor of Chemistry, UCR 07/2020 – 06/30/2022 Professor of Chemistry, UCR 11/2018 – 06/30/2022 Cooperating Faculty Member, Dept of Chem. & Env. Engineering, UCR 07/2017 – 06/2020 Associate Professor of Chemistry with Tenure, UCR 10/2015 – 06/2022 Cooperating Faculty Member, Materials Science & Engineering Program, UCR 07/2014 – 06/2017 Assistant Professor of Chemistry, UCR 11/2006 – 06/2014 Member of R&D Staff, Oak Ridge National Laboratory (ORNL) 07/2005 – 11/2006 Postdoctoral Research Associate, ORNL 09/2004 – 06/2005 Visiting Student Research Collaborator, Princeton University 06/2001 – 06/2005 Graduate Student Researcher, UCLA 09/1998 – 06/2000 Graduate Research Assistant, Peking University, China 09/1996 – 07/1997 Undergraduate researcher, Peking University, China DETAILED RESEARCH AND PROFESSIONAL EXPERIENCE 07/2022 – present Professor of Chemical & Biomolecular Engineering, Vanderbilt University 07/2020 – 06/2022 Professor of Chemistry with Tenure, UCR 07/2017 – 06/2020 Associate Professor of Chemistry with Tenure, UCR 07/2014 – 06/2017 Assistant Professor of Chemistry, UCR 04/2011 – 06/2014 R&D Staff Scientist, ORNL 11/2006 – 04/2011 R&D Associate, ORNL 07/2005 – 11/2006 Postdoctoral Research Associate, ORNL Mentors: Dr. Sheng Dai and Dr. Bobby G. Sumpter 09/2004 – 06/2005 Visiting Student Research Collaborator, Princeton University 09/2004 – 06/2005 Dissertation Year Fellow, UCLA 01/2002 – 08/2004 Graduate Student Researcher, UCLA Advisor: Prof. Emily A. Carter (now at Princeton University) Ph.D. dissertation title: “Chemistry of iron surfaces and interfaces from first principles” 09/2001 – 12/2001 Teaching Assistant, UCLA 06/2001 – 09/2001 Graduate Researcher in Prof. Sarah Tolbet's and Prof. Benjamin Schwartz's groups, UCLA 09/2000 – 06/2001 Teaching Assistant, UCLA 09/1998 – 06/2000 Graduate Research Assistant, Peking University, China Advisors: Profs. Youchang Xie and Biying Zhao M.S. thesis title: “Supported solid bases as regenerable adsorbents for flue gas desulfurization" 09/1996 – 07/1997 Undergraduate researcher, Peking University, China Advisors: Profs. Youchang Xie and Biying Zhao

研究领域

Computational nanocatalysis: Nanoclusters, single atoms, oxides, perovskites, oxyhydrides, zeolites, supported metals, high-entropy oxides Computational seperation science: Simulations of molecular and ionic separations via membranes, sorbents, composite systems, and ionic liquids for carbon capture and rare-earth separations; machine learning approach Computional materials chemistry for batteries: First principles understanding and exploration of anion-storage batteries and cathode materials and electrolytes Computional interfaces: Understanding the organic-inorganic interfaces and functionalization for MXenes and other 2D materials

近期论文

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Sui, Y.; Scida, A. M.; Li, B.; Chen, C.; Fu, Y.; Fang, Y.; Greaney, P. A.; Osborn Popp, T. M.; Jiang, D.-e.*; Fang, C.; Ji, X.* The Influence of Ions on the Electrochemical Stability of Aqueous Electrolytes. Angewandte Chemie International Edition 2024, 63, e202401555. Qiu, L.; Lei, M.; Wang, C.; Hu, J.; He, L.; Ivanov, A. S.; Jiang, D.-e.; Lin, H.; Popovs, I.; Song, Y.; Fan, J.; Li, M.; Mahurin, S. M.; Yang, Z.; Dai, S.* Ionic Pairs-Engineered Fluorinated Covalent Organic Frameworks Toward Direct Air Capture of CO2. Small n/a (n/a), 2401798. Han, T.; Li, Y.; Wu, T.; Meira, D. M.; Xiang, S.; Cao, Y.; Lee, I.; Zhou, X.-G.; Jiang, D.-e.; Frenkel, A. I.; Zaera, F.* Remote Activation of H–H Bonds by Platinum in Dilute Alloy Catalysts. ACS Catalysis 2024, 14, 7157-7165. iu, Z.; Chen, J.; Li, B.; Jiang, D.-e.*; Wang, L.; Yao, Q.; Xie, J.* Enzyme-Inspired Ligand Engineering of Gold Nanoclusters for Electrocatalytic Microenvironment Manipulation. Journal of the American Chemical Society 2024, 146, 11773-11781. Qiu, L.; Fu, Y.; Yang, Z.; Johnson, A. C.; Do-Thanh, C.-L.; Thapaliya, B. P.; Mahurin, S. M.; He, L.-N.; Jiang, D.-e.; Dai, S.* Surpassing the Performance of Phenolate-derived Ionic Liquids in CO2 Chemisorption by Harnessing the Robust Nature of Pyrazolonates. ChemSusChem 2024, 17, e202301329. Liu, H.; Lin, H.; Dai, S.; Jiang, D.-e.* Minimal Kinetic Model of Direct Air Capture of CO2 by Supported Amine Sorbents in Dry and Humid Conditions. Industrial & Engineering Chemistry Research 2024, 63, 5871-5879. Yang, J.; Wang, L.; Wan, J.; El Gabaly, F.; Fernandes Cauduro, A. L.; Mills, B. E.; Chen, J.-L.; Hsu, L.-C.; Lee, D.; Zhao, X.; Zheng, H.; Salmeron, M.; Wang, C.; Dong, Z.; Lin, H.; Somorjai, G. A.; Rosner, F.; Breunig, H.; Prendergast, D.; Jiang, D.-e.;* Singh, S.;* Su, J.** Atomically synergistic Zn-Cr catalyst for iso-stoichiometric co-conversion of ethane and CO2 to ethylene and CO. Nature Commun. 2024, 15 (1), 911. Lei, M.; Li, B.; Liu, H.; Jiang, D.-e.* Dynamic Monkey Bar Mechanism of Superionic Li-ion Transport in LiTaCl6. Angew. Chem. Int. Ed. 2024, e202315628. Liu, C.-Y.; Liu, T.-Y.; Guan, Z.-J.; Wang, S.; Dong, Y.-Y.; Hu, F.; Jiang, D.-e.;* Wang, Q.-M.* Dramatic Difference Between Cu20H8 and Cu20H9 Clusters in Catalysis. CCS Chemistry 0 (0), 1-10. He, Y.; Li, Y.; Lei, M.; Polo-Garzon, F.; Perez-Aguilar, J.; Bare, S. R.; Formo, E.; Kim, H.; Daemen, L.; Cheng, Y.; Hong, K.; Chi, M.; Jiang, D.-e.; Wu, Z. Significant Roles of Surface Hydrides in Enhancing the Performance of Cu/BaTiO2.8H0.2 Catalyst for CO2 Hydrogenation to Methanol. Angew. Chem. Int. Ed. 2024, 63 (1), e202313389. Qiu, L.; Fu, Y.; Yang, Z.; Johnson, A. C.; Do-Thanh, C.-L.; Thapaliya, B. P.; Mahurin, S. M.; He, L.-N.; Jiang, D.-e.; Dai, S. Surpassing the Performance of Phenolate-derived Ionic Liquids in CO2 Chemisorption by Harnessing the Robust Nature of Pyrazolonates. ChemSusChem 2023, e202301329. Fung, V.; Hu, G.; Wu, Z.; Jiang, D.-e.* Hydrogen-mediated polarity compensation on the (110) surface terminations of ABO3 perovskites. Journal of Chemical Physics 2023, 159, 174706. Song, H.; Jiang, D.-e.* First principles insights into stability of defected MXenes in water. Nanoscale 2023, 15, 16010-16015. Fortunato, J.; Zydlewski, B. Z.; Lei, M.; Holzapfel, N. P.; Chagnot, M.; Mitchell, J. B.; Lu, H.-C.; Jiang, D.-e.; Milliron, D. J.; Augustyn, V. Dual-Band Electrochromism in Hydrous Tungsten Oxide. ACS Photonics 2023, 10, 3409–3418. Sui, Y.; Zhuo, Z.; Lei, M.; Wang, L.; Yu, M.; Scida, A. M.; Sandstrom, S. K.; Stickle, W.; D. O'Larey, T.; Jiang, D.-e.*; Yang, W.*; Ji, X.* Li2MnO3: A Catalyst for A Liquid Cl2 Electrode in Low-Temperature Aqueous Batteries. Advanced Materials 2023, 35, 2302595. Moitra, D.; Mokhtari-Nori, N.; Siniard, K. M.; Qiu, L.; Fan, J.; Dong, Z.; Hu, W.; Liu, H.; Jiang, D.-e.; Lin, H.; Hu, J.; Li, M.; Yang, Z.; Dai, S. High-performance CO2 Capture from Air by Harnessing the Power of CaO- and Superbase Ionic Liquid-Engineered Sorbents. ChemSusChem 2023, 16, e202300808. Qiu, L.; Peng, L.; Moitra, D.; Liu, H.; Fu, Y.; Dong, Z.; Hu, W.; Lei, M.; Jiang, D.-e.; Lin, H.; Hu, J.; McGarry, K. A.; Popovs, I.; Li, M.; Ivanov, A. S.; Yang, Z.; Dai, S. Harnessing the Hybridization of a Metal-Organic Framework and Superbase-Derived Ionic Liquid for High-Performance Direct Air Capture of CO2. Small, 2023, 19, 2302708. Tong, Y.; Liu, H.; Dai, S.; Jiang, D.-e.* Monolayer Fullerene Membranes for Hydrogen Separation. Nano Letters 2023, 23, 7470–7476. Zhou, C.; Wang, D.; Lagunas, F.; Atterberry, B.; Lei, M.; Hu, H.; Zhou, Z.; Filatov, A. S.; Jiang, D.-e.; Rossini, A. J.; Klie, R. F.; Talapin, D. V.* Hybrid organic–inorganic two-dimensional metal carbide MXenes with amido- and imido-terminated surfaces. Nature Chemistry 2023, 15, 1722-1729. Biiswas, S.; Hossian, S.; Kosaka, T.; Sakai, J.; Arima, D.; Niihori, Y.; Mitsui, M.; Jiang, D.-e.; Das, S.; Wang, S.*; Negishi, Y.* Nested Keplerian architecture of [Cu58H20(SPr)36(PPh3)8]2+ nanoclusters. Chem. Comm. 2023, 59, 9336-9339. Dong, Z.; Hu, W.; Liu, H.; Yang, Z.; Moitra, D.; Jiang, D.-e.; Dai, S.; Hu, J. Z.; Wu, D.; Lin, H.* Solvent-Treated Zirconium-Based Nanoporous UiO-66 Metal–Organic Frameworks for Enhanced CO2 Capture. ACS Applied Nano Materials 2023, 6 (13), 12159-12167. Liu, Z.; Tan, H.; Li, B.; Hu, Z.; Jiang, D.-e.; Yao, Q.; Wang, L.; Xie, J.* Ligand effect on switching the rate-determining step of water oxidation in atomically precise metal nanoclusters. Nature Communications 2023, 14, 3374. Wang Romero, K.; Polo-Garzon, F.; Wu, Z.; Savara, A.; Jiang, D.-e.* Acetylene Semi-Hydrogenation on a Perovskite Oxyhydride Surface: Insights from First Principles and Microkinetic Modeling. ACS Catalysis 2023, 13, 9213-9221. Reddy, T. D. N.; Ivanov, A. S.; Driscoll, D. M.; Jansone-Popova, S.; Jiang, D.-e.* Changes in nitrate binding with lanthanides in BLPhen complexes. Journal of Molecular Liquids 2023, 387, 122573. Liao, C.; Zhu, M.*; Jiang, D.-e.*; Li, X.* Manifestation of the interplay between spin–orbit and Jahn–Teller effects in Au25 superatom UV-Vis fingerprint spectra. Chemical Science 2023, 14, 4666-4671. Yan, K.; Kwon, H.; Huddleston, M.; Jiang, D.-e.*; Sun, Y.* Bromonium-Mediated Electrochemical Synthesis of 3-Pyridinol from Biomass-Derived Furfurylamine. J. Phys. Chem. C 2023, 127, 10107-10113. Li, H.; Xiong, C.; Fei, M.; Ma, L.; Zhang, H.; Yan, X.; Tieu, P.; Yuan, Y.; Zhang, Y.; Nyakuchena, J.; Huang, J.; Pan, X.; Waegele, M. M.; Jiang, D.-e.*; Wang, D.* Selective Formation of Acetic Acid and Methanol by Direct Methane Oxidation Using Rhodium Single-Atom Catalysts. Journal of the American Chemical Society 2023, 145, 11415-11419. Suo, X.; Fu, Y.; Fan, J.; Do-Thanh, C.-L.; Jiang, D.-e.; Mahurin, S. M.; Yang, Z.; Dai, S. Expeditious Coordination-Driven Construction of Hierarchically Nanoporous Barium Salts. CCS Chemistry 2023, 5, 1517-1525. Wu, T.; Jiang, D.-e.* Computational studies of MXenes. MRS Bulletin 2023, 48, 253–260. Lounasvuori, M.; Sun, Y.; Mathis, T. S.; Puskar, L.; Schade, U.; Jiang, D.-E.; Gogotsi, Y.; Petit, T.* Vibrational signature of hydrated protons confined in MXene interlayers. Nature Communications 2023, 14, 1322. Mokhtari-Nori, N.; Luo, H.; Paul, R.; Vautard, F.; Fu, Y.; Fan, J.; Jiang, D.-e.; Yang, Z.; Dai, S. Enhanced Carbon Capture Behavior of Carbon Fibers via Ionic Liquid Modification. ChemNanoMat 2023, 9, e202200480. Sui, Y.; Lei, M.; Yu, M.; Scida, A.; Sandstrom, S. K.; Stickle, W.; O’Larey, T. D.; Jiang, D.-e.*; Ji, X.* Reversible Cl2/Cl– Redox for Low-Temperature Aqueous Batteries. ACS Energy Letters 2023, 988-994.. Suo, X.; Zhang, F.; Yang, Z.; Wang, L.; Lei, M.; Gaugler, J. A.; Li, M.; Fan, J.; Thapaliya, B. P.; Popovs, I.; Gallington, L. C.; Jiang, D. E.; Liu, Z.; Dai, S. Electrochemical CO2-to-ethylene conversion on metal-free covalent quinazoline network-derived electrodes. Chem Catalysis 2023, 3, 100506. Li, G.; Han, G.; Wang, L.; Cui, X.; Moehring, N. K.; Kidambi, P. R.; Jiang, D.-e.*; Sun, Y.* Dual hydrogen production from electrocatalytic water reduction coupled with formaldehyde oxidation via a copper-silver electrocatalyst. Nature Communications 2023, 14 (1), 525. Liu, T.; Ivanov, A. S.; Popovs, I.; Jansone-Popova, S.; Jiang, D.-e. N-oxide ligands for selective separations of lanthanides: insights from computation. RSC Adv. 2023, 13, 764-769. Driscoll, D. M.; Liu, H.; Reinhart, B.; Popovs, I.; Bocharova, V.; Jansone-Popova, S.; Jiang, D.-e.; Ivanov, A. S.* Noncoordinating Secondary Sphere Ion Modulates Supramolecular Clustering of Lanthanides. J. Phys. Chem. Lett. 2022, 13, 12076-12081. Suo, X.; Fu, Y.; Do-Thanh, C.-L.; Qiu, L.-Q.; Jiang, D.-e.; Mahurin, S. M.; Yang, Z.*; Dai, S.* CO2 Chemisorption Behavior in Conjugated Carbanion-Derived Ionic Liquids via Carboxylic Acid Formation. Journal of the American Chemical Society 2022, 144, 21658–21663. Chen, H.; Jiang, D.-e.; Yang, Z.*; Dai, S.* Engineering Nanostructured Interfaces of Hexagonal Boron Nitride-Based Materials for Enhanced Catalysis. Accounts of Chemical Research 2022, 56, 52-65. Tran, T.; Fu, Y.; Jiang, D.-e.*; Lin, H.* Simulation and Experiment of CO2 Philicity and Separation in Carbonate-Rich Polymers. Macromolecules 2022, 55, 9860–9867. Kwon, H.; Jiang, D. E.* Tuning Metal–Dihydrogen Interaction in Metal–Organic Frameworks for Hydrogen Storage. J. Phys. Chem. Lett. 2022, 13, 9129-9133. Li, B.; Dai, S.; Jiang, D.E.* First principles molecular dynamics simulations of UCln–MgCl2 (n=3, 4) molten salts. Phys. Chem. Chem. Phys. 2022, 24, 24281-24289. Fu, Y.; Suo, X.; Yang, Z.; Mahurin, S.M.; Dai, S.; Jiang, D.E.* Computational Insights into Malononitrile-based Carbanions for CO2 Capture. J. Phys. Chem. B, 2022, 126, 6979–6984. Ma, X.; Sun, F.; Qin, L.; Liu, Y.; Kang, X.; Wang, L.; Jiang, D.-e.; Tang, Q.*; Tang, Z.* Electrochemical CO2 reduction catalyzed by atomically precise alkynyl-protected Au7Ag8, Ag9Cu6, and Au2Ag8Cu5 nanoclusters: probing the effect of multi-metal core on selectivity. Chemical Science 2022, 13, 10149-10158 . Sun, Y.; Wu, T.; Bao, Z.; Moon, J.; Huang, Z.; Chen, Z.; Chen, H.; Li, M.; Yang, Z.; Chi, M.; Toops, T.J.; Wu, Z.; Jiang, D.E.; Liu, J.; Dai, S.* Defect Engineering of Ceria Nanocrystals for Enhanced Catalysis via a High-Entropy Oxide Strategy. ACS Central Science 2022, 8, 1081-1090. Sun, F.; Tang, Q.*; Jiang, D.-e.* Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction. ACS Catalysis 2022, 12 (14), 8404-8433. Li, Y.; Song, Y.; Zhang, X.; Liu, T.; Xu, T.; Wang, H.; Jiang, D.-e.; Jin, R.* Atomically Precise Au42 Nanorods with Longitudinal Excitons for an Intense Photothermal Effect. J. Am. Chem. Soc. 2022, 144 (27), 12381-12389. Liu, Y.; Xu, J.; Jiang, D.-e.; Fang, X.; Wang, X.; Xu, X.* Uncovering the Nature of Band Gap Engineering of Adsorption Energy by Elucidating an Adsorbate Bonding Mechanism on Two-Dimensional TiO2(110). J. Phys. Chem. C 2022, 126, 10677-10685. Liu, T.; Johnson, K. R.; Jansone-Popova, S.; Jiang, D.-e.* Advancing Rare-Earth Separation by Machine Learning. JACS Au 2022, 2, 1428-1434. Zachman, M. J.; Fung, V.; Polo-Garzon, F.; Cao, S.; Moon, J.; Huang, Z.; Jiang, D.-e.; Wu, Z.; Chi, M.* Measuring and directing charge transfer in heterogenous catalysts. Nature Commun. 2022, 13, 3253. Reddy, T. D. N.; Ivanov, A. S.; Driscoll, D. M.; Jansone-Popova, S.; Jiang, D.-e.* Atomistic Insights into Structure and Dynamics of Neodymium(III) Complexation with a Bis-lactam Phenanthroline Ligand in the Organic Phase. ACS Omega 2022, 2022, 7, 21317–21324. Wu, T.; Kent, P.R.C.; Gogotsi, Y.; Jiang, D. E.* How Water Attacks MXene. Chem. Mater., 2022, 2022, 34, 4975–4982. Chen, H.; Xiong, C.; Moon, J.; Ivanov, A. S.; Lin, W.; Wang, T.; Fu, J.; Jiang, D.-e.; Wu, Z.; Yang, Z.; Dai, S. Defect-Regulated Frustrated-Lewis-Pair Behavior of Boron Nitride in Ambient Pressure Hydrogen Activation. J. Am. Chem. Soc., 2022, 2022, 144, 10688–10693 Li, B.; Dai, S.; Jiang, D. E.* Adding MgCl2 to Molten NaCl-UCln (n=3, 4): Insights from First Principles Molecular Dynamics. ChemPhysChem, 2022, 23, e202200078. Liu, C.-Y.; Yuan, S.-F.; Wang, S.; Guan, Z.-J.; Jiang, D. E.; Wang, Q.-M.* Structural Transformation and Catalytic Hydrogenation Activity of Amidinate-Protected Copper Hydride Clusters. Nature Comm., 2022, 13, 2082. Suo, X.; Yang, Z.; Fu, Y.; Do-Thanh, C.-L.; Maltsev, D.; Luo, H.; Mahurin, S. M.; Jiang, D. E.; Xing, H.; Dai, S. New-Generation Carbon-Capture Ionic Liquids Regulated by Metal-Ion Coordination. ChemSusChem 2022, 15, e202102136. Chen, B.; Xu, Y.; Xiong, C.; Rickard, S.; Boscoboinik, J.; Jiang, D. E.*; Kidder, M.*; Savara, A.* Mechanism for Acetone and Crotonaldehyde Production during Steam Reforming of Ethanol over La0.7Sr0.3MnO3-x(100): Perovskite: Evidence for a Shared C4 Aldol-Addition Intermediate, ACS Catal. , 2022, 12, 4358-4374. Gao, Z. H.; Wei, K.; Wu, T.; Dong, J.; Jiang, D. E.*; Sun, S.*; Wang, L.-S.* A Heteroleptic Gold Hydride Nanocluster for Efficient and Selective Electrocatalytic Reduction of CO2 to CO. J. Am. Chem. Soc., 2022, 144, 5258–5262. Xiong, C.; Dai, S.; Wu, Z.; Jiang, D.E.* Single Atoms Anchored in Hexagonal Boron Nitride for Propane Dehydrogenation from First Principles. ChemCatChem, 2022, 14, e2022001. (doi; Front Cover) Fu, Y.; Yang, Z.; Mahurin, S.M.; Dai, S.; Jiang, D.E.* Ionic Liquids for Carbon Capture. MRS Bulletin, 2022, 47, 395-404. Xie, H.; Xie, x.; Hu, G.*; Prabhakaran, V.; Saha, S.; Gonzalez-Lopez, L.; Phakatkar, A.; Hong, M.; Wu, M.; Shahbazian-Yassar, R.; Ramani, V.; Al-Sheikhly, M. I.; Jiang, D. E.; Shao, Y.*; Hu, L.* Tantalum/Titanium Oxide Nanoparticles as Radical Scavengers for Durable Platinum-Group-Metal Free Oxygen Reduction Catalysts. Nature Energy, 2022, 7, 281-289. Tang, Q.; Li, F.; Jiang, D.E.* Superatomic Au25(SC2H5)18 Nanocluster under Pressure. ACS Nanoscience Au, 2022, 2, 40-48. (doi, ChemRxiv) Wang, K.: Wu, Z.; Jiang, D.E.* “Ammonia synthesis on BaTiO2.5H0.5: Computational insights into role of hydrides”, Phys. Chem. Chem. Phys., 2022, 24, 1496-1502. Shan, Y.; He, Y.; Gu, Y.; Sun, Y.; Yang, N.; Jiang, H.*; Wang, F.; Li, C.; Jiang, D.-e.*; Liu, H.; Zhu, X.*; Dai, S. Sodium storage in triazine-based molecular organic electrodes: The importance of hydroxyl substituents. Chem. Eng. J. 2022, 430, 133055. Xu, L.; Jiang, D.E.* “Proton dynamics in water confined at the interface of the graphene-MXene heterostructure”, J. Chem. Phys., 2021, 155, 234707. (doi; arXiv) Tang, Y.; Fung, V.; Zhang, X.; Li, Y.; Nguyen, L.; Sakata, T.; Higashi, K.; Jiang, D.E.*; Tao, F.F.*, Single-Atom High-Temperature Catalysis on a Rh1O5 Cluster for Production of Syngas from Methane. J. Am. Chem. Soc. 2021, 143, 16566–16579. Wang, S.; Liu, T.; Jiang, D. E.* Locating Hydrides in Ligand-Protected Copper Nanoclusters by Deep Learning. ACS Applied Materials & Interfaces 2021, 13, 53468–53474. (invited as part of Forum on "Artificial Intelligence/Machine Learning for Design and Development of Applied Materials”) Yan, Y.; Liu, C.; Yang, Y.; Hu, G.; Tiwari, V.; Jiang, D.-e.; Peng, W.; Jha, A.; Duan, H.-G.; Tellkamp, F.; Ding, Y.; Shi, W.; Yuan, S.; Miller, D.; Ma, W.; Zhao, J. Fundamental Flaw in the Current Construction of the TiO2 Electron Transport Layer of Perovskite Solar Cells and Its Elimination. ACS Applied Materials & Interfaces 2021, 13, 39371–39378. Wang, X.; Mathis, T. S.; Sun, Y.; Tsai, W.-Y.; Shpigel, N.; Shao, H.; Zhang, D.; Hantanasirisakul, K.; Malchick, F.; Balke, N.; Jiang, D. E.; Simon, P.; Gogotsi, Y. Titanium Carbide MXene Shows an Electrochemical Anomaly in Water-in-Salt Electrolytes. ACS Nano, 2021, 15, 15274–15284. (doi, chemRxiv) Singh, M.; Fu, Y.; Popovs, I.; Jansone-Popova, S.; Dai, S.; Jiang, D. E.* Molecular Dynamics Simulations of Complexation of Am(III) by a Preorganized Dicationic Ligand in an Ionic Liquid, J. Phys. Chem. B, 2021, 125, 8532–853. Liu, T.; Jiang, D. E.* Understanding the interaction between carboxylates and coinage metals from first principles, J. Chem. Phys., 2021,155, 034301. Boyd, S.; Ganeshan, K.; Tsai, W. Y.; Wu, T.; Saeed, S.; Jiang, D. E.; Balke, N.; van Duin, A.C.T.; Augustyn, V.* Capacitive Ion Intercalation into Birnessite: a Multi-modal Characterization and Computation Study on the Effects of Interlayer Confinement and Hydration, Nature Mater., 2021, 20, 1689–1694. Suo, X.; Yang, Z.; Fu, Y.; Do-Thanh, C.-L.; Chen, H.; Luo, H.; Jiang, D.-e.; Mahurin, S. M.; Xing, H.; Dai, S.* CO2 chemisorption behavior of coordination-derived phenolate sorbents. ChemSusChem, 2021, 14, 2854-2859. Thapaliya, B.; Puskar, N.; Slaymaker, S.; Feider, N.; Do-Thanh, C.-L.; Schott, J.; Jiang, D. E.; Teague, C.; Mahurin, S. M.*; Dai, S. Synthesis and Characterization of Macrocyclic Ionic Liquids for CO2 Separation. Ind. & Eng. Chem. Res., 2021, 60, 8218–8226. Xu, L.; Wu, T.; Kent, P. R. C.; Jiang, D. E.* Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures. Phys. Rev. Mater., 2021, 5, 054007. (doi; arXiv) Sun, Y.; Zhan, C.; Kent, P. R. C.; Jiang, D. E.* Optimal Linear Water Density for Proton Transport in Tunnel Oxides. J. Phys. Chem. C, 2021, 125, 11508-11512. Yang, Z.; Liu, T.; Wang, S.; Chen, H.; Suo, X.; Wang, T.; Thapaliya, B. P.; Jiang, D.-e.; Popovs, I.; Dai, S. Fabrication of Ionic Covalent Triazine Framework-Linked Membranes via a Facile Sol–Gel Approach. Chem. Mater. 2021, 33, 3386-3393. Xu, X.*; Liu, L.; Tong, Y.; Fang, X.; Xu, J.; Jiang, D.-e.; Wang, X.* Facile Cr3+-Doping Strategy Dramatically Promoting Ru/CeO2 for Low-Temperature CO2 Methanation: Unraveling the Roles of Surface Oxygen Vacancies and Hydroxyl Groups. ACS Catal., 2021, 11, 5762-5775. Feider, N. O.; Mahurin, S. M.; Do-Thianh, C.L.; Dai, S.; Jiang, D.-e.* Molecular dynamics simulations of a dicationic ionic liquid for CO2 capture, J. Mol. Liquids, 2021, 335, 116163. Wang, S.; Mahurin, S. M.; Dai, S.; Jiang, D.-e.* Design of Graphene/Ionic-liquid Composites for Carbon Capture, ACS Applied Materials & Interfaces, 2021, 13, 17511–17516. Cao, Y.; Liu, T.; Chen, T.; Zhang, B.; Jiang, D. E.; Xie, J. P.* Revealing the etching process of water-soluble Au25 nanoclusters at the molecular level by real-time ESI mass spectrometry. Nature Comm., 2021, 12, 3213. Chen, H.; Fan, J.; Fu, J.; Do-Thianh, C.L.; Suo, X.; Wang, T.; Popovs, I.; Jiang, D. E.; Yuan, Y.; Yang, Z.* ; Dai, S.* Benzene Ring Knitting Achieved by Ambient Temperature Dehalogenation via Mechanochemical Ullmann-Type Reductive Coupling, Adv. Mater., 2021, 33, 2008685. Wang, S.; Wu, Z.; Dai, S.; Jiang, D.-e.* Deep Learning Accelerated Determination of Hydride Locations in Metal Nanoclusters, Angew. Chem. Int. Ed., 2021, 60, 12289-12292. Xu, X.; Wang, X.*; Jiang, D.-e.* Band Gap as a Novel Descriptor for the Reactivity of 2D Titanium Dioxide and its Supported Pt Single Atom for Methane Activation. J. Phys. Chem. Lett., 2021, 12, 2484-2488. Liu, X.; Li, B.; Han, G.; Liu, X.; Cao, Z.*; Jiang, D.-e.*; Sun, Y.* Electrocatalytic synthesis of heterocycles from biomass-derived furfuryl alcohols. Nature Commn. 2021, 12, 1868. Polo-Garzon, F.*; Blum, T. F.; Bao, Z.; Wang, K.; Fung, V.; Huang, Z.; Bickel, E.; Jiang, D.-e.; Chi, M.; Wu, Z.* In Situ Strong Metal–Support Interaction (SMSI) Affects Catalytic Alcohol Conversion. ACS Catalysis 2021, 11, 1938-1945. He, X.; Walter, M.*; Jiang, D.-e.* Understanding Superatomic Ag Nanohydrides, Small, 2021, 17, 2004808. Wang, R.; Sun, Y.; Brady, A.; Fleischmann, S.; Eldred, T.; Gao, W.; Wang, H.W.; Jiang, D. E.; Augustyn, V.* Fast Proton Insertion in Layered H2W2O7 via Selective Etching of an Aurivillius Phase. Advanced Energy Materials, 2021, 11, 2003335.