Search Results - "Wang, Qinggao"

Graphyne as a promising substrate for the noble-metal single-atom catalysts by Ma, D.W., Li, Tingxian, Wang, Qinggao, Yang, Gui, He, Chaozheng, Ma, Benyuan, Lu, Zhansheng

“…Based on first-principles calculations, the potential of graphyne as substrate materials for noble-metal (Au, Pt, Ir, Pd, Rh, and Ru) single-atom catalysts…”
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The Effect of Environment on the Reaction of Water on the Ceria(111) Surface: A DFT+U Study by Yang, Zongxian, Wang, Qinggao, Wei, Shuyi, Ma, Dongwei, Sun, Qiang

“…The interaction of a water molecule with the (111) surfaces of stoichiometric and reduced ceria is investigated using first principle density functional theory…”
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Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite by Feya, Oleg D., Wang, Qinggao, Lepeshkin, Sergey V., Baturin, Vladimir S., Uspenskii, Yurii A., Oganov, Artem R.

“…Crystalline silica (SiO 2 ) is a major material used in many technologies, yet the exact surface structures of silica polymorphs are still mostly unknown. Here…”
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Quanduzhong capsules for the treatment of grade 1 hypertension patients with low-to-moderate risk: A multicenter, randomized, double-blind, placebo-controlled clinical trial by Xu, Xuan, Tian, Wende, Duan, Wenhui, Pan, Chaoxin, Huang, Mingjian, Wang, Qinggao, Yang, Qinghua, Wen, Zhihao, Tang, Yu, Xiong, Yao, Zhu, Zhiyun, Liu, Yuanyuan, Wei, Dan, Qi, Wenqiang, Ouyang, Xiaochao, Ying, Shaozhen, Wang, Xiaohua, Zhou, Zhigang, Li, Xiaofeng, Cui, Yu, Yang, Shuyin, Xu, Hao

“…Duzhong [DZ ( Oliv.)] is regarded as a traditional Chinese medicine with a history dating back more than 2000 years. This herb is considered a nourishing herb…”
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The effect of Zr-doping on the interaction of water molecules with the ceria (111) surface by Yang, Zongxian, Wang, Qinggao, Wei, Shuyi

“…The interaction of water molecules with the Zr-doped ceria (111) surface is investigated by using the DFT + U method. For the stoichiometric Zr-doped ceria…”
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Interaction of Single-Atom Platinum–Oxygen Vacancy Defects for the Boosted Photosplitting Water H2 Evolution and CO2 Photoreduction: Experimental and Theoretical Study by Cai, Shengnan, Wang, Liming, Heng, Shiliang, Li, Haiyan, Bai, Yan, Dang, Dongbin, Wang, Qinggao, Zhang, Pingyu, He, Chunqing

“…The incorporation of oxygen vacancy defects into the catalysts has been attracting significant interest for regulating the performance of photocatalysts…”
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Stability and photoelectric nature of polar surfaces of ZnO: Effects of surface reconstruction by Wang, Qinggao, Zhang, Jianwen, Song, Chongping

“…•The change of structural stability of ZnO is closely related to the bonding flexibility of surface zinc atoms.•The main absorption peaks of polar surfaces…”
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Unraveling the Marked Differences of the Excited-State Properties of Arylgold(III) Complexes with C∧N∧C Tridentate Ligands by Song, Chongping, An, Lin, Wang, Qinggao, Zhang, Houyu, Li, Guoqiang

“…Three structurally similar gold­(III) complexes with C∧N∧C tridentate ligands, [1; C∧N∧C = 2,6-diphenylpyridine], [2; C∧N∧C = 2,6-diphenylpyrazine], and [3;…”
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Towards red thermally activated delayed fluorescence emitter: Molecular design and property prediction of phenothiazine-triphenyltriazine derivative by An, Lin, Su, Ruiqiang, Sun, Yali, Song, Chongping, Wang, Qinggao

“…A series of thermally activated delayed fluorescence (TADF) molecules with the linkage of the electron-donating group (phenothiazine, PTZ) and…”
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3d transition metal embedded C2N monolayers as promising single-atom catalysts: A first-principles study by Ma, D.W., Wang, Qinggao, Yan, Xunwang, Zhang, Xiwei, He, Chaozheng, Zhou, Dawei, Tang, Yanan, Lu, Zhansheng, Yang, Zongxian

“…Using first-principles calculation, the potential of the very recently synthesized graphene-like C2N monolayers as the single-atom catalyst (SAC) substrates…”
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An unexpected interaction between a H2O2 molecule and anatase TiO2(101) surface by Wang, Liming, Wang, Qinggao, Ren, Fengzhu, Wang, Yuanxu

“…In this paper, the interactions between a H2O2 molecule and anatase TiO2(101) (A-TiO2) surface are studied by first-principle calculations. It is found that a…”
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New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method by Wang, Qinggao, Oganov, Artem R, Zhu, Qiang, Zhou, Xiang-Feng

“…Reconstructions of the (110) surface of rutile TiO2 (the dominant surface of this important mineral and catalyst) are investigated using the evolutionary…”
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Novel (1×1)-reconstructions and native defects of TiO2 anatase (101) surface by Wang, Qinggao, Ren, Fengzhu, Dong, Huafeng, Wang, Yuanxu

“…•Acceptor energy levels are induced by O interstitials; corresponding to a transition of indirect-to-direct band gap and a narrowing of band gap.•The Fermi…”
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Interaction of Single-Atom Platinum–Oxygen Vacancy Defects for the Boosted Photosplitting Water H 2 Evolution and CO 2 Photoreduction: Experimental and Theoretical Study by Cai, Shengnan, Wang, Liming, Heng, Shiliang, Li, Haiyan, Bai, Yan, Dang, Dongbin, Wang, Qinggao, Zhang, Pingyu, He, Chunqing

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Platinum adsorption on ceria: A comparative theoretical study of different surfaces by Ma, Dongwei, Li, Tingxian, Wang, Qinggao, Yang, Gui, He, Chaozheng, He, Bingling, Lu, Zhansheng, Yang, Zongxian

“…A comparative theoretical study on the Pt atom adsorption has been performed on the CeO2(111), (110), and (100) surfaces. [Display omitted] •A comparative…”
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Prediction of a new ground state of superhard compound B6O at ambient conditions by Dong, Huafeng, Oganov, Artem R., Wang, Qinggao, Wang, Sheng-Nan, Wang, Zhenhai, Zhang, Jin, Esfahani, M. Mahdi Davari, Zhou, Xiang-Feng, Wu, Fugen, Zhu, Qiang

“…Boron suboxide B 6 O, the hardest known oxide, has an R m crystal structure (α-B 6 O) that can be described as an oxygen-stuffed structure of α-boron, or,…”
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New Reconstructions of the (110) Surface of Rutile TiO sub(2) Predicted by an Evolutionary Method by Wang, Qinggao, Oganov, Artem R, Zhu, Qiang, Zhou, Xiang-Feng

“…Reconstructions of the (110) surface of rutile TiO sub(2)(the dominant surface of this important mineral and catalyst) are investigated using the evolutionary…”
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New Reconstructions of the (110) Surface of Rutile TiO 2 Predicted by an Evolutionary Method by Wang, Qinggao, Oganov, Artem R., Zhu, Qiang, Zhou, Xiang-Feng

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Influences of stoichiometry deviations on geometry and electronic structures of TiO2 anatase (101) by Wang, Qinggao, Oganov, Artem R

“…We systematically investigated native defects and reconstructions of TiO2 anatase (101) using USPEX and VASP codes. For lightly reduced samples, the coverage…”
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Prediction of a new ground state of superhard compound B6O at ambient conditions by Dong, Huafeng, Oganov, Artem R, Wang, Qinggao, Wang, Sheng-Nan, Wang, Zhenhai, Zhang, Jin, Esfahani, M. Mahdi Davari, Zhou, Xiang-Feng, Wu, Fugen, Zhu, Qiang

“…Boron suboxide B6O, the hardest known oxide, has an R-3m crystal structure ({\alpha}-B6O) that can be described as an oxygen-intercalated structure of…”
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