Search Results - "Yan, Likai"

DFT Study on Sulfur-Doped g‑C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction by Wang, Yuelin, Tian, Yu, Yan, Likai, Su, Zhongmin

“…Graphitic carbon nitride (g-C3N4) can be used as a photocatalyst to reduce CO2. Doping is an efficient strategy for improving the photocatalytic activity and…”
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Two–dimensional metal organic nanosheet as promising electrocatalysts for carbon dioxide reduction: A computational study by Tian, Yu, Zhao, Tingting, Zhao, Congcong, Likai Yan

“…[Display omitted] •The 2D MOFs of M3(HHTP)2 can be utilized as a promising catalyst for conversion of CO2to C1 products.•The metal atom of M3(HHTP)2 is the…”
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Density functional theory study on a nitrogen-rich carbon nitride material C3N5 as photocatalyst for CO2 reduction to C1 and C2 products by Wang, Yuelin, Ngoc Pham, Thanh, Tian, Yu, Morikawa, Yoshitada, Yan, Likai

“…[Display omitted] A new-type nitrogen-rich carbon nitride material C3N5 has been synthesized recently, in which the C:N ratio increases from 3:4 in g-C3N4 to…”
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Tailoring of Three-Atom Metal Cluster Catalysts for Ammonia Synthesis by Shuo Wang, Tingting Zhao, Likai Yan

“…Electrocatalytic nitrogen reduction reaction (NRR) can realize the green production of ammonia while developing electrocatalysts with high selectivity and…”
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Cyclohexanone hydrogenation to cyclohexanol on phosphomolybdate supported Pt single-atom catalyst: A density functional theory study by Wu, Shuang, Zhao, Congcong, Dong, Yujiao, Yan, Likai

“…Single-atom catalysts possess novel and unique properties and excellent catalytic activities because of their distinct geometric and electronic structures. In…”
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Two‐Dimensional Covalent Heptazine‐Based Framework Enables Highly Photocatalytic Performance for Overall Water Splitting by Zhao, Yingnan, Wang, Cong, Han, Xingqi, Lang, Zhongling, Zhao, Congcong, Yin, Liying, Sun, Huiying, Yan, Likai, Ren, Hongda, Tan, Huaqiao

“…Screening high‐efficiency 2D conjugated polymers toward visible‐light‐driven overall water splitting (OWS) is one of the most promising but challenging…”
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Carbon Quantum Dot/Silver Nanoparticle/Polyoxometalate Composites as Photocatalysts for Overall Water Splitting in Visible Light by Liu, Juan, Zhang, Hengchao, Tang, Di, Zhang, Xing, Yan, Likai, Han, Yuzhi, Huang, Hui, Liu, Yang, Kang, Zhenhui

“…The design of photocatalysts for overall water splitting in visible light remains a huge challenge. Carbon quantum dots (CQDs)/Ag/Ag3PW12O40 nanocomposites…”
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A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption Spectra of Organoimido-Substituted Hexamolybdates by Wang, Jing, Cong, Sha, Wen, Shizheng, Yan, Likai, Su, Zhongmin

“…The novel dyes of organoimido-substituted hexamolybdates for positive type dye-sensitized solar cells (p-type DSSCs) have been studied on the basis of…”
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Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates by Wang, Fei, Lang, Zhongling, Yan, Likai, Stroppa, Alessandro, Poblet, Josep M., de Graaf, Coen

“…A detailed study on the single-molecule ferroelectric property of Preyssler-type polyoxometalates (POMs), [M3+P5W30O110]12− (M = La, Gd, and Lu), is performed…”
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Exploration on Charge Transfer and Absorption Spectra of Spiro[fluorene-9,90-xanthene]-based Polyoxometalate Hybrids Toward High Performance Dye-sensitized Solar Cell by Wang, Shuo, Gao, Yu, Su, Xiaofang, Yan, Likai

“…Based on spiro[fluorene-9,90-xanthene](SFX, dye 1 ), the Lindqvist-type polyoxometalate(POM) functio-nalized with SFX and its derivatives(dyes 2―4 ) used in…”
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On the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate Anions by Yan, Likai, López, Xavier, Carbó, Jorge J, Sniatynsky, Richard, Duncan, Dean C, Poblet, Josep M

“…Alternating short and long bond length (ABL) distortions observed within the ring structures of molecular metal oxide anions or polyoxometalates (POMs) are…”
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Thermally Activated Delayed Fluorescence in CuI Complexes Originating from Restricted Molecular Vibrations by Li, Guangfu, Nobuyasu, Roberto S., Zhang, Baohua, Geng, Yun, Yao, Bing, Xie, Zhiyuan, Zhu, Dongxia, Shan, Guogang, Che, Weilong, Yan, Likai, Su, Zhongmin, Dias, Fernando B., Bryce, Martin R.

“…The mechanism of thermally activated delayed fluorescence (TADF) in molecules in aggregated or condensed solid states has been rarely studied and is not well…”
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Theoretical Study on the Electronic Spectrum and the Origin of Remarkably Large Third-Order Nonlinear Optical Properties of Organoimide Derivatives of Hexamolybdates by Yang, Guochun, Guan, Wei, Yan, Likai, Su, Zhongmin, Xu, Lin, Wang, En-Bo

“…Electronic spectrum of organoimide derivatives of hexamolybdates have first been calculated within the time-dependent density-functional theory in conjunction…”
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Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates by Wen, Shizheng, Yang, Guochun, Yan, Likai, Li, Haibin, Su, Zhongmin

“…We design a new type of molecular diode, based on the organoimido derivatives of hexamolybdates, by exploring the rectifying performances using density…”
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N–H Bond Activation Catalyzed by an Anderson-Type Polyoxometalate-Based Compound: Key Role of Transition-Metal Heteroatom by Su, Xiaofang, Li, Shujun, Yan, Likai

“…Polyoxometalates (POMs) have a broad array of applied platforms with well-characterized catalysis to achieve N–H bond activation. Herein, the mechanism of the…”
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Migration of Holstein Polarons in Anatase TiO2 by Yan, Likai, Chen, Hanning

“…A simple yet reliable valence bond theory was applied to ascertain the effective size and shape for the electron and hole polarons in bulk anatase TiO2 by…”
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Hydroxyl decorated g-C3N4 nanoparticles with narrowed bandgap for high efficient photocatalyst design by Wang, Lijing, Zhou, Gang, Tian, Yu, Yan, Likai, Deng, Mingxiao, Yang, Bai, Kang, Zhenhui, Sun, Haizhu

“…[Display omitted] •Hydroxyl decorated 0D g-C3N4 NPs were synthesized via a simple hydrothermal method.•The NPs possess narrowed bandgap, increased surface area…”
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Efficient reduction of nitrobenzene to aniline by metal-free B-doped graphdiyne by Feng, Shaoyang, Zhao, Congcong, Zhao, Tingting, Tian, Yu, Yan, Likai

“…Aniline is an important chemical, which can be obtained by nitrobenzene electrocatalytic reduction (NBER), while searching for efficient electrocatalysts is…”
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Mo 3 C 2 : Active Electrocatalysts for Spontaneous Nitrogen Reduction Reaction by Zhang, Xuanyue, Wang, Shuo, Yan, Likai, Su, Zhongmin

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The Effect of Dyes with Different π‑Linkers on the Overall Performance of P‑DSSCs: Lessons from Theory by Gao, Yu, Guan, Wei, Yan, Likai

“…A series of Keggin-type polyoxometalate (POM)-based organic–inorganic complexes (systems 2–8) were designed with different π-linkers on the basis of the…”
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