Ke R. Yang Education Research Experience
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Dr. Ke R. Yang ke.yang@yale.edu Ke R. Yang Department of Chemistry, Yale University Email: ke.yang@yale.edu P. O. Box 208107 Lab Phone: (203) 436-8107 New Haven, CT 06520-8107 Cell Phone: (612) 483-4423 Google Scholar: https://scholar.google.com/citations?hl=en&user=YUTdU_sAAAAJ&view_op=list_works&au thuser=1 Education University of Minnesota, Minneapolis, MN, USA Ph. D. Chemistry, Advisor: Prof. Donald G. Truhlar July 2014 University of Minnesota, Minneapolis, MN, USA M. S. Chemistry, Advisor: Prof. Donald G. Truhlar May 2010 Tsinghua University, Beijing, China B. S. Chemistry, Advisor: Prof. Jun Li June 2008 Research Experience Aug. 2014 - Present Postdoc Researcher in the group of Prof. Victor S. Batista, Yale University • Study the catalytic mechanism of water oxidation in natural photosystem II (PS II) and biomimetic Mn complexes (collaborate with Prof. Gary W. Brudvig at Yale) • Model the structures of actual Ir water-oxidation catalysts under turnover conditions and investigate the catalytic mechanism with density functional theory (DFT) (collaborate with Prof. Gary W. Brudvig and Prof. Robert H. Crabtree at Yale) • Computationally develop high performance cathode materials for Li-Sulfur batteries (collaborate with Prof. Hailiang Wang and Prof. Gary W. Brudvig at Yale) • Develop fragment-based QM/MM methods to study proton and electron transfers in biological systems. • Computationally investigate the structures and reactivity of dinuclear heterogeneous catalysts on metal oxides for solar water splitting (collaborate with Prof. Dunwei Wang at Boston College) • Model the molecular mechanism of water oxidation on metal-oxide photoelectrodes (collaborate with Prof. James R. Durrant at Imperial College London) • Study the mechanism of electrochemical CO2 reduction on heterogenized and heterogeneous electrodes (collaborate with Prof. Hailiang Wang and Prof. Lisa D. Pfefferle at Yale and Prof. T. Venky Venkatesan at National University of Singapore) Jun. 2009 – Jul. 2014 Graduate Research Assistant in the group of Prof. Donald G. Truhlar, University of Minnesota • Developed a direct diabatization method to construct diabatic states and applied it to the photodissociation of phenol Page 1 of 6 Dr. Ke R. Yang ke.yang@yale.edu • Developed methods to construct potential energy surfaces (PESs) and applied them to the construct full dimensional PES of N4 and N4 for the study of high-energy N2-N2 and O2- O2 collision and semi-global diabatic PESs of phenol for the study of dynamics of photodissociation of phenol • Performed theoretical study of highly multi-reference systems involving singlet biradicals in combustion reactions • Developed new generation of density functionals and studied spin states with DFT Sep. 2007 - Jul. 2008 Undergraduate Researcher in the group of Prof. Jun Li, Tsinghua University • Studied hydrogen-storage materials --NH3BH3 and its derivatives Teaching Experience & Enrichment Student of BBS879: Theory & Practice of Scientific Teaching 01/2018-05/2018 for Life Scientist, Yale University Instructor of General Chemistry Lab, University of Minnesota 09/2009-12/2009 Tutor of Organic Chemistry, University of Minnesota 09/2008-06/2009 Publications 35. Camilo A. Mesa, Laia Francàs, Ke R. Yang, Pablo Garrido, Ernest Pastor, Yimeng Ma, Andreas Kafizas, Timothy E. Rosser, Matthew T. Mayer, Erwin Reisner, Michael Grätzel, Victor S. Batista, and James R. Durrant, "Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and density functional theory", Nat. Chem. 2019, in press, DOI: 10.1038/s41557-019-0347-1. 34. Muhamed Amin, Divya Kaur, Ke R. Yang, Jimin Wang, Zainab Mohamed, Gary W. Brudvig, M.R. Gunner, and Victor S. Batista, "Thermodynamics of the S2-to-S3 State Transition of the Oxygen-Evolving Complex of Photosystem II", Phys. Chem. Chem. Phys., 2019, 21, 20840- 20848. 33. Y. He, Ke. R. Yang, Ziwei Yu, Zachary S. Fishman, Laura A. Achola, Zachary M. Tobin, Heinlein, Shu Hu, Steven L. Suib, Victor S. Batista, and Lisa D. Pfefferle, "Catalytic manganases oxide nanostructures for the reverse water gas shift reaction", Nanoscale, 2019, 11, 16677-16688. 32. W. Li, K. R. Yang, X. Yao, Y. He, Q. Dong, G. W. Brudvig, V. S. Batista, and D. Wang, “Facet-dependent kinetics and energetics of hematite for solar water oxidation reaction”, ACS Appl. Mater. Interfaces, 2019, 11, 5616-5622. 31. Y. Zhao,† X. Yan,† K. R. Yang,† S. Cao, Q. Dong, J. E. Thorne, K. L. Materna, S. Zhu, X. Pan, M. Flytzani-Stephanopoulos, G. W. Brudvig, V. S. Batista, and D. Wang, “End-on bound Ir dinuclear heterogeneous catalysts on WO3 for solar water oxidation”, ACS. Cen. Sci. 2018, 4, 1166-1172. †co-first author. Page 2 of 6 Dr. Ke R. Yang ke.yang@yale.edu 30. B. Rudshteyn, K. J. Fisher, H. M. C. Lant, K. R. Yang, B. Q. Mercado, G. W. Brudvig, R. H. II Crabtree, and V. S. Batista, “Water-Nucleophilic Attack Mechanism for the Cu (pyalk)2 Water- Oxidation Catalyst”, ACS Catal. 2018, 8, 7952. 29. Y. Zhao,† K. R. Yang,† Z. Wang, X. Yan, S. Cao, Y. Ye, Q. Dong, X. Zhang, J. E. Thorne, L. Jin, K. L. Materna, A. Trimpalis, H. Bai, S. Fakra, X. Zhong, P. Wang, X. Pan, J. Guo, M. Flytzani-Stephanopoulos, G. W. Brudvig, V. S. Batista, and D. Wang, “Stable iridium dual atom catalysts supported on metal oxide substrate”, Proc. Nat. Acad. Sci. U.S.A. 2018, 115, 2902. †co- first author. 28. N. Han, K. R. Yang, Z. Lu, Y. Li, W. Xu, T. Gao, Z. Cai, Y. Zhang, V. S. Batista, H. Wang, W. Liu, X. Sun, “N doped WC nanoarrays: efficient bifunctional electrocatalysts for water splitting into H2 and O2”, Nat. Commun. 2018, 9, 924. 27. L. Mandal, K. R. Yang, M. R. Motapothula, D. Ren, P. Lobaccaro, A. Patra, M. Sherburne, V. S. Batista, B. S. Yeo, J. W. Ager, J. Martin, and T. Venkatesan, “Investigating the role of copper oxide in electrochemical CO2 reduction in real time”, ACS Appl. Mater. Interfaces, 2018, 10, 8574. 26. Z. Weng, Y. Wu, M. Wang, J. Jiang, K. R. Yang, S. Huo, X.-F. Wang, Q. Ma, G. W. Brudvig, V. S. Batista, Y. Liang, Z. Feng, H. Wang, “Active sites of Cu-complex catalytic materials for electrochemical CO2 reduction”, Nat. Commun. 2018, 9, 415. 25. Y. He, Z. S. Fishman, K. R. Yang, B. Ortiz, J. Goldsamt, V. S. Batista, and L. D. Pfefferle, “Hydrophobic CuO nanosheets functionalized with organic adsorbates”, J. Am. Chem. Soc. 2018, 140, 1824. 24. Z. S. Fishman, Y. He, K. R. Yang, A. Lounsbury, J. Zhu, T. M. Tran, J. B. Zimmerman, V. S. Batista, and L. D. Pfefferle, “Hard templating ultrathin polycrystalline hematite nanosheets: effect of nano-dimension on CO2 to CO conversion via the reverse water shift reaction”, Nanoscale, 2017, 9, 12984. 23. Y. Paukku, K. R. Yang, Z. Varga, G. Song, J. D. Bender, and D. G. Truhlar, “Potential energy surface of quintet and singlet O4”, J. Chem. Phys. 2017, 147, 034301. 22. J. Jiang, K. L. Materna, S. Hedström, K. R. Yang, R. H. Crabtree, V. S. Batista, and G. W. Brudvig, “Molecular Antimony Complexes for Electrocatalysis: Activity of a Main Group Element in Proton Reduction”, Angew. Chem. Int. Ed. 2017, 56, 9111. 21. Y. Zhong,† K. R. Yang,† W. Liu, P. He, V. Batista, and H. Wang, “Mechanistic Insights into Surface Chemical Interactions between Lithium Polysulfides and Transition Metal Oxides”, J. Phys. Chem. C 2017, 121, 14222. †co-first author. 20. R.-Z. Li, H. Tang, K. R. Yang, L.-Q. Wan, X. Zhang, J. Liu, Z. Fu, and D. Niu, “Enantioselective Propargylation of Polyols and Desymmetrization of meso 1, 2-Diols by Copper/Borinic Acid Dual Catalysis”, Angew. Chem. Int. Ed. 2017, 56, 7213. 19. W. Liu,† J. Jiang,† K. R. Yang,† Y. Mi,† P. Kumaravadivel, Y. Zhong, Q. Fan, Z. Weng, Z. Wu, J. J. Cha, H. Zhou, V. S. Batista, G. W. Brudvig, and H. Wang, “Ultrathin dendrimer– graphene oxide composite film for stable cycling lithium–sulfur batteries”, Proc. Nat. Acad. Sci. U.S.A. 2017, 114, 3578. †co-first author. Page 3 of 6 Dr. Ke R. Yang ke.yang@yale.edu 18. Y. Mi,† W. Liu,† K. R. Yang,† J. Jiang, Q. Fan, Z. Weng, Y. Zhong, Z. Wu, G. W. Brudvig, V. S. Batista, H. Zhou, and H. Wang, “Ferrocene Promoted Long Cycle Lithium-Sulfur Batteries”, Angew. Chem. Int. Ed. 2016, 55, 14818. †co-first author. 17. K. R. Yang, A. J. Matula, G. Kwon, J. Hong, J. M. Thomsen, S. W. Sheehan, G. W. Brudvig, R. H. Crabtree, D. M. Tiede, L. X. Chen, and V. S. Batista, “Solution structures of highly active molecular Ir water-oxidation catalysts from density functional theory combined with high-energy X-ray scattering and EXAFS spectroscopy”, J. Am. Chem. Soc. 2016, 139, 5511. 16. S. Khan, K. R. Yang, M. Z. Ertem, V. S. Batista, and G. W. Brudvig, “Mechanism of manganese-catalyzed oxygen evolution from experimental and theoretical analyses of 18O kinetic isotope effects”, ACS Catal. 2015, 5, 7104. 15. I. Rivalta, K. R. Yang, G. W. Brudvig, and V. S. Batista, “Triplet oxygen evolution catalyzed by a biomimetic oxomanganese complex: functional role of the carboxylate buffer”, ACS Catal. 2015, 5, 2384. 14. C. Li, C. Koenigsmann, W. Ding, B. Rudshteyn, K. R. Yang, K. P. Regan, S. J. Konezny, V. S. Batista, G. W. Brudvig, C. A. Schmuttenmaer, J.-H. Kim, “Facet-dependent photo- electrochemical performance of TiO2 nanostructures: an experimental and computational study”, J. Am. Chem. Soc. 2015, 137, 1520. 13. X. Xu, J. Zheng, K. R. Yang, and D. G. Truhlar, “Photodissociation dynamics of phenol: multistate trajectory simulation including tunneling”, J. Am. Chem. Soc. 2014, 136, 16378. 12. K. R. Yang, X. Xu, and D. G. Truhlar, “Full dimensional diabatic potentials and state couplings for the nonadiabatic photodissociation of phenol”, Chem.