个人简介

Peking University – B.S. in Chemistry (1997) Peking University – M.S. in Chemistry (2000) University of California, Los Angeles – Ph.D. (2005) Princeton University – Visiting Student Research Collaborator (2004-2005) Oak Ridge National Laboratory – Postdoc. Fellow (2005-2006) Oak Ridge National Laboratory – Staff Scientist (2006-2014) Kavli Fellow, National Academy of Science, 2012 Presidential Early Career Awards for Scientific and Engineers (PECASE), 2010 ORNL Early Career Award for scientific achievements, 2009

研究领域

Computational Chemistry/Materials Chemistry/Physical Chemistry

My overall research goal is to achieve knowledge-based design of functional materials for a sustainable society. Meeting the increasing energy demand for an ever growing population requires new materials that can lead to breakthroughs in energy efficiency, conversion, and storage and at the same time mitigate or minimize the undesirable environmental impact to our air and water. Beyond the conventional trial-and-error approach, materials by design in the spirit of the White House’s Materials Genome Initiative promises to greatly accelerate the speed of materials discovery. The fast advances in computing hardware in the past two decades provide chemists an invaluable and essential tool to understand and discover new chemistry by computation. And my primary research interest lies in using state-of-the-art computational methods to understand fundamental materials chemistry and to design new materials. Nanomaterials play an important role in many energy-critical processes, such as heterogeneous catalysis, fuel cells, and photocatalysis. My first research interest is to understand what makes a nanomaterial nano. More specifically, why are certain-shaped or -sized nanomaterials made? What is their growth mechanism? Atomically precise, monolayer-protected clusters, especially thiolate-protected gold nanoclusters, have now offered such a well-defined system for one to understand the detailed formation mechanism, as many intermediate structures have been identified. By working closely with our experimental collaborators, we will elucidate the detailed elementary steps leading to evolution of the so-called magic clusters based on quantum chemical methods such as density functional theory. My second research interest is in structure prediction for nanomaterials. To do structure prediction from first principles for larger systems such as a 2-nm nanoparticle remains challenging. The reason is twofold: (1) first principles method does not scale well with the number of electrons in the system and becomes intractable for large systems; (2) high-quality empirical force fields, which have been extremely successful in simulating biomolecules, are not available for most of the materials which are interesting and important. Here we will pursue a novel force-field approach. In this approach, one generates high-quality force fields for inorganic materials by teaching computers to learn your systems based on simple, high-throughput first principles training sets. Although this method just began to attract attention, it holds great promises in computational materials chemistry. My third interest is in nanoporous materials. Porosity is an important characteristic of many energy-relevant materials, such as zeolites, metal-organic frameworks, covalent-organic frameworks, porous carbons, and polymers with intrinsic micropores. These materials are widely used in gas separations, catalysis, and energy storage and conversion. I’m especially interested in porous carbons for their versatility in offering chemical stability, electronic conductivity, and tunable porosity. Here our goal is to establish a structure-property relationship for porous carbons. For example, how can we relate the structure of a carbon molecular sieve (a type of porous carbon) to its O2/N2 separating power? How does a carbon’s porosity affect its performance in Li-S batteries? Structures for porous carbons can be built up from model systems or generated by reverse Monte Carlo simulations, while the property can be addressed by either first principles or classical approaches depending on the problem. Elucidating these structure-property relationships would deliver a fundamental progress in addressing porous carbons’ versatility.

近期论文

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Wan, X. K.; Yuan, S. F.; Tang, Q.; Jiang, D. E.*; Wang, Q. M.* "Alkynyl-Protected Au23 Nanocluster: A New 12-Electron System", Angew. Chem., accepted. Tang, Q.; Jiang, D. E.* "Revisiting Structural Models for Au18(SR)14", J. Phys. Chem. C, 119, 2904-2909 (2015). (doi) Wan, X. K.; Tang, Q.; Yuan, S. F.; Jiang, D. E.*; Wang, Q. M.* "Au19 Nanocluster Featuring a V-Shaped Alkynyl-Gold Motif", J. Am. Chem. Soc. 137, 652-655 (2015). (doi) (ACS Editor’s Choice, open access to all; JACS Spotlight). Tang, Q.; Ouyang, R.; Tian, Z.; Jiang, D. E.* "Ligand effect on isomer stability of Au24(SR)20 clusters", Nanoscale, 7, 2225-2229 (2015). (doi) Li, A.; Tian, Z.; Yan, T.*; Jiang, D. E.*; Dai, S. "Anion-Functionalized Task-Specific Ionic Liquids: Molecular Origin of Change in Viscosity upon CO2 Capture", J. Phys. Chem. B, 118, 14880-14887 (2014). (doi) Yuan, Z.; Tang, Q.; Sreenath, K.; Simmons, J. T.; Younes, A. H.; Jiang, D. E.*; Zhu, L.* "Absorption and Emission Sensitivity of 2-(2’-Hydroxyphenyl)benzoxazole to Solvents and Impurities", Photochemistry and Photobiology, in press. (doi) Tang, Q.; Jiang, D. E.* "Insights into the PhC≡C/Au Interface", J. Phys. Chem. C, ASAP Article. (link) Jiang, D. E.*; Kuehn, M.; Tang, Q.; Weigend, F. "Superatomic Orbitals under Spin-Orbit Coupling", J. Phys. Chem. Lett., 5, 3286-3289 (2014). (doi) Chevrier, D.; Meng, X.; Tang, Q.; Jiang, D. E.; Zhu, M.; Chatt, A.; Zhang, P.* "Impact of the Selenolate Ligand on the Bonding Behavior of Au25 Nanoclusters", J. Phys. Chem. C, 118, 21730–21737, 2014. (doi) Fu, J.; Custelcean, R.; Wu, J.; Jiang, D. E.* "Nitrogen-Doped Porous Aromatic Frameworks for Enhanced CO2 Adsorption", J. Colloid and Interface Sci., 438, 191-195, 2015. (doi) De Nardi, M.; Antonello, S.; Jiang, D. E.; Pan, F. F.; Rissanen, K.; Ruzzi, M.; Venzo, A.; Zoleo, A.; Maran, Flavio.* "Gold Nanowired: A Linear (Au25)n Polymer from Au25 Molecular Clusters", ACS Nano, 8, 8505-8512 (2014). (doi) Luo, Z.; Nachammai, V.; Zhang, B.; Yan, N.; Leong, D.; Jiang, D. E.*; Xie, J.* "Toward Understanding the Growth Mechanism: Tracing All Stable Intermediate Species from Reduction of Au(I)Thiolate Complexes to Evolution of Au25 Nanoclusters", J. Am. Chem. Soc.,136, 10577–10580 (2014). (doi) Li, G.; Jiang, D. E.; Kumar, S.; Chen, Y.; Yu, C.; Jin, R.* "Size Dependence of Atomically Precise Gold Nanoclusters in Chemoselective Hydrogenation and Active Site Structure", ACS Catal., 4, 2463 (2014). (doi) Xie, J.; Yao, X.; Madden, I.; Jiang, D. E.; Chou, L. Y.; Tsung, C. K.; Wang, D.* "Selective Deposition of Ru Nanoparticles on TiSi2 Nanonet and Its Utilization for Li2O2 Formation and Decomposition", J. Am. Chem. Soc., 136, 8903–8906 (2014). (doi) Jiang, J.; Cao, D. P.; Jiang, D. E.; Wu, J. Z.* "Kinetic Charging Inversion in Ionic-liquid Electric Double Layers", J. Phys. Chem. Lett., 5, 2195 (2014). (doi) Liu, H. J.; Dai, S.; Jiang, D. E.* "Molecular Dynamics Simulation of Anion Effect on Solubility, Diffusivity, and Permeability of Carbon Dioxide in Ionic Liquids", Ind. Eng. Chem. Res., 53, 10485–10490 (2014). (doi) Wu, Z. L.*; Jiang, D. E.; Mann, A.; Mullins, D. R.; Qiao, Z. A.; Allard, L.; Zeng, C.; Jin, R.; Overbury, S. H. "Thiolate Ligands as a Double-edged Sword for CO Oxidation on CeO2-Supported Au25(SR)18 Nanoclusters", J. Am. Chem. Soc., 136, 6111 (2014). (doi; ORNL news release) Albrecht, P.; Jiang, D. E.; Mullins, D. R.* "CO2 Adsorption as a Flat-lying, Tri-dentate Carbonate on CeO2(100)", J. Phys. Chem. C, 118, 9042 (2014). (doi) Jiang, D. E.*; Wu, J. Z.* "Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode", Nanoscale, 6, 5545 (2014). (doi) Liu, H. J.; Dai, S.; Jiang, D. E.* "Solubility of Gases in a Common Ionic Liquid from Molecular Dynamics Based Free Energy Calculations", J. Phys. Chem. B, 118, 2719-2725 (2014). (doi)