Search Results - "Yang, Ke R."

Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid by Han, Nana, Yang, Ke R., Lu, Zhiyi, Li, Yingjie, Xu, Wenwen, Gao, Tengfei, Cai, Zhao, Zhang, Ying, Batista, Victor S., Liu, Wen, Sun, Xiaoming

“…Tungsten carbide is one of the most promising electrocatalysts for the hydrogen evolution reaction, although it exhibits sluggish kinetics due to a strong…”
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Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT by Mesa, Camilo A., Francàs, Laia, Yang, Ke R., Garrido-Barros, Pablo, Pastor, Ernest, Ma, Yimeng, Kafizas, Andreas, Rosser, Timothy E., Mayer, Matthew T., Reisner, Erwin, Grätzel, Michael, Batista, Victor S., Durrant, James R.

“…Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates,…”
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Investigating the Role of Copper Oxide in Electrochemical CO2 Reduction in Real Time by Mandal, Lily, Yang, Ke R, Motapothula, Mallikarjuna Rao, Ren, Dan, Lobaccaro, Peter, Patra, Abhijeet, Sherburne, Matthew, Batista, Victor S, Yeo, Boon Siang, Ager, Joel W, Martin, Jens, Venkatesan, T

“…Copper oxides have been of considerable interest as electrocatalysts for CO2 reduction (CO2R) in aqueous electrolytes. However, their role as an active…”
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Pt nanoclusters on GaN nanowires for solar-asssisted seawater hydrogen evolution by Dong, Wan Jae, Xiao, Yixin, Yang, Ke R., Ye, Zhengwei, Zhou, Peng, Navid, Ishtiaque Ahmed, Batista, Victor S., Mi, Zetian

“…Seawater electrolysis provides a viable method to produce clean hydrogen fuel. To date, however, the realization of high performance photocathodes for seawater…”
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Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling by Xu, Xuefei, Zheng, Jingjing, Yang, Ke R, Truhlar, Donald G

“…We report multistate trajectory simulations, including coherence, decoherence, and multidimensional tunneling, of phenol photodissociation dynamics. The…”
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Stable iridium dinuclear heterogeneous catalysts supported on metal-oxide substrate for solar water oxidation by Zhao, Yanyan, Yang, Ke R., Wang, Zechao, Yan, Xingxu, Cao, Sufeng, Ye, Yifan, Dong, Qi, Zhang, Xizi, Thorne, James E., Jin, Lei, Materna, Kelly L., Trimpalis, Antonios, Bai, Hongye, Fakra, Sirine C., Zhong, Xiaoyan, Wang, Peng, Pan, Xiaoqing, Guo, Jinghua, Flytzani-Stephanopoulos, Maria, Brudvig, Gary W., Batista, Victor S., Wang, Dunwei

“…Atomically dispersed catalysts refer to substrate-supported heterogeneous catalysts featuring one or a few active metal atoms that are separated from one…”
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Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study by Li, Chuanhao, Koenigsmann, Christopher, Ding, Wendu, Rudshteyn, Benjamin, Yang, Ke R, Regan, Kevin P, Konezny, Steven J, Batista, Victor S, Brudvig, Gary W, Schmuttenmaer, Charles A, Kim, Jae-Hong

“…The behavior of crystalline nanoparticles depends strongly on which facets are exposed. Some facets are more active than others, but it is difficult to…”
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Enantioselective Propargylation of Polyols and Desymmetrization of meso 1,2‐Diols by Copper/Borinic Acid Dual Catalysis by Li, Ren‐Zhe, Tang, Hua, Yang, Ke R., Wan, Li‐Qiang, Zhang, Xia, Liu, Jie, Fu, Zhengyan, Niu, Dawen

“…A copper/borinic acid dual catalytic reaction enabled the enantioselective propargylation of aliphatic polyols. Readily available reagents and catalysts were…”
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In Situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical Study by He, Yulian, Guo, Facheng, Yang, Ke R, Heinlein, Jake A, Bamonte, Scott M, Fee, Jared J, Hu, Shu, Suib, Steven L, Haller, Gary L, Batista, Victor S, Pfefferle, Lisa D

“…Effective methane utilization for either clean power generation or value-added chemical production has been a subject of growing attention worldwide for…”
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Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol by Yang, Ke R., Xu, Xuefei, Zheng, Jingjing, Truhlar, Donald G.

“…We present an improved version of the anchor points reactive potential (APRP) method for potential energy surfaces; the improvement for the surfaces themselves…”
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Facet-Dependent Kinetics and Energetics of Hematite for Solar Water Oxidation Reactions by Li, Wei, Yang, Ke R, Yao, Xiahui, He, Yumin, Dong, Qi, Brudvig, Gary W, Batista, Victor S, Wang, Dunwei

“…The performance of a photoelectrochemical (PEC) system is highly dependent on the charge separation, transport and transfer characteristics at the…”
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Antimony Complexes for Electrocatalysis: Activity of a Main‐Group Element in Proton Reduction by Jiang, Jianbing, Materna, Kelly L., Hedström, Svante, Yang, Ke R., Crabtree, Robert H., Batista, Victor S., Brudvig, Gary W.

“…Main‐group complexes are shown to be viable electrocatalysts for the H2‐evolution reaction (HER) from acid. A series of antimony porphyrins with varying axial…”
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Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4‑fold Way for Photodissociation of Phenol by Xu, Xuefei, Yang, Ke R, Truhlar, Donald G

“…Complete-active-space self-consistent-field (CASSCF) calculations provide useful reference wave functions for configuration interaction or perturbation theory…”
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Development of an Enantioselective Synthesis of (−)-Euonyminol by Tomanik, Martin, Xu, Zhi, Guo, Facheng, Wang, Zechun, Yang, Ke R, Batista, Victor S, Herzon, Seth B

“…We detail the development of the first enantioselective synthetic route to euonyminol (1), the most heavily oxidized member of the dihydro-β-agarofuran…”
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Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates by Wang, Bo, Yang, Ke R, Xu, Xuefei, Isegawa, Miho, Leverentz, Hannah R, Truhlar, Donald G

“…The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large…”
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End-On Bound Iridium Dinuclear Heterogeneous Catalysts on WO3 for Solar Water Oxidation by Zhao, Yanyan, Yan, Xingxu, Yang, Ke R, Cao, Sufeng, Dong, Qi, Thorne, James E, Materna, Kelly L, Zhu, Shasha, Pan, Xiaoqing, Flytzani-Stephanopoulos, Maria, Brudvig, Gary W, Batista, Victor S, Wang, Dunwei

“…Heterogeneous catalysts with atomically defined active centers hold great promise for high-performance applications. Among them, catalysts featuring active…”
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Mechanistic Insights into Surface Chemical Interactions between Lithium Polysulfides and Transition Metal Oxides by Zhong, Yiren, Yang, Ke R, Liu, Wen, He, Peng, Batista, Victor, Wang, Hailiang

“…The design and development of materials for electrochemical energy storage and conversion devices requires fundamental understanding of chemical interactions…”
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Water-Nucleophilic Attack Mechanism for the CuII(pyalk)2 Water-Oxidation Catalyst by Rudshteyn, Benjamin, Fisher, Katherine J, Lant, Hannah M. C, Yang, Ke R, Mercado, Brandon Q, Brudvig, Gary W, Crabtree, Robert H, Batista, Victor S

“…We investigate the mechanism of water oxidation catalyzed by the CuII(pyalk)2 complex, combining density functional theory with experimental measurements of…”
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Understanding the Separation Mechanism of C2H6/C2H4 on Zeolitic Imidazolate Framework ZIF‑7 by Periodic DFT Investigations by Zhang, Zeyun, Yang, Ke R, Xu, Xuefei

“…The selective adsorption of light alkane over alkene on ZIF-7 provides a new insight for the separation of small-sized molecules with similar physical…”
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High-resolution cryo-electron microscopy structure of photosystem II from the mesophilic cyanobacterium, Synechocystis sp. PCC 6803 by Gisriel, Christopher J, Wang, Jimin, Liu, Jinchan, Flesher, David A, Reiss, Krystle M, Huang, Hao-Li, Yang, Ke R, Armstrong, William H, Gunner, M R, Batista, Victor S, Debus, Richard J, Brudvig, Gary W

“…Photosystem II (PSII) enables global-scale, light-driven water oxidation. Genetic manipulation of PSII from the mesophilic cyanobacterium sp. PCC 6803 has…”
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