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Article ; Online: Elaborating the excited-state double proton transfer mechanism and multiple fluorescent characteristics of 3,5-bis(2-hydroxypheny)-1H-1,2,4-triazole.

Li, Chaozheng / Hu, Bo / Cao, Yonghua / Li, Yongfeng

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

2021 Volume 258, Page(s) 119854

Abstract: Recently, Krishnamoorthy and coworkers reported a new type of proton transfer, which was labeled as 'proton transfer triggered proton transfer', in 3,5-bis(2-hydroxypheny)-1H-1,2,4-triazole (bis-HPTA). In this work, the excited-state double proton ... ...

Abstract	Recently, Krishnamoorthy and coworkers reported a new type of proton transfer, which was labeled as 'proton transfer triggered proton transfer', in 3,5-bis(2-hydroxypheny)-1H-1,2,4-triazole (bis-HPTA). In this work, the excited-state double proton transfer (ESDPT) mechanism and multiple fluorescent characteristics of bis-HPTA were investigated. Upon photo-excitation, the intramolecular hydrogen bonding strength changed and the electron density of bis-HPTA redistributed. These changes will affect the proton transfer process. In S
Language	English
Publishing date	2021-04-20
Publishing country	England
Document type	Journal Article
ZDB-ID	210413-1
ISSN	1873-3557 ; 0370-8322 ; 0584-8539 ; 1386-1425
ISSN (online)	1873-3557
ISSN	0370-8322 ; 0584-8539 ; 1386-1425
DOI	10.1016/j.saa.2021.119854
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Article ; Online: Precise determination of major and trace elements in micrometer-scale ilmenite lamellae in titanomagnetite using LA-ICP-MS technique: application of regression analysis to time-resolved signals.

Liu, Si-Qi / Jiang, Shao-Yong / Chen, Wei / Wang, Christina Yan / Su, Hui-Min / Cao, Yonghua / Zhang, Hao-Xiang / Li, Wen-Tian

RSC advances

2023 Volume 13, Issue 19, Page(s) 13303–13313

Abstract: Laser ablation ICP-MS (LA-ICP-MS) is a powerful microbeam technique capable of rapid and precise determination for a large spectrum of trace elements at ppm or sub-ppm levels. Micrometer-scale minerals and inclusions are very common in geological ... ...

Abstract	Laser ablation ICP-MS (LA-ICP-MS) is a powerful microbeam technique capable of rapid and precise determination for a large spectrum of trace elements at ppm or sub-ppm levels. Micrometer-scale minerals and inclusions are very common in geological materials, for which direct measurement is restricted by the spot size using LA-ICP-MS (generally 20-50 μm). In this study, ilmenite lamellae intergrown with magnetite were selected as an example to describe a practical algorithm that applies regression analysis to extract the chemical compositions of binary phases from mixed LA-ICP-MS signals. The method accuracy is confirmed by the agreement between the regressed value for various trace elements in ilmenite exsolutions and their reference values (direct analyses using EPMA and LA-ICP-MS). Results were obtained for most detectable components (Mg, Mn, V, Nb, Ta, Sc, Zr, Hf, Sn,
Language	English
Publishing date	2023-05-02
Publishing country	England
Document type	Journal Article
ISSN	2046-2069
ISSN (online)	2046-2069
DOI	10.1039/d3ra02472e
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Article ; Online: Photo-Driven Aerobic Methane Nitration.

He, Xuefeng / Zhang, Lina / Chen, Jiawei / Liu, Huichong / Su, Yuming / Li, Han / Cao, Yonghua / Dral, Pavlo O / Wang, Cheng

Inorganic chemistry

2023 Volume 62, Issue 26, Page(s) 10343–10350

Abstract: Conversion of methane to liquid oxygenates is challenging but of great value. Here, we report the oxidation of methane ( ... ...

Abstract	Conversion of methane to liquid oxygenates is challenging but of great value. Here, we report the oxidation of methane (CH
Language	English
Publishing date	2023-06-21
Publishing country	United States
Document type	Journal Article
ZDB-ID	1484438-2
ISSN	1520-510X ; 0020-1669
ISSN (online)	1520-510X
ISSN	0020-1669
DOI	10.1021/acs.inorgchem.3c01210
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Article: Neighboring Zn–Zr Sites in a Metal–Organic Framework for CO₂ Hydrogenation

Zhang, Jingzheng / An, Bing / Li, Zhe / Cao, Yonghua / Dai, Yiheng / Wang, Wangyang / Zeng, Lingzhen / Lin, Wenbin / Wang, Cheng

Journal of the American Chemical Society. 2021 June 07, v. 143, no. 23

2021

Abstract: ZrZnOₓ is active in catalyzing carbon dioxide (CO₂) hydrogenation to methanol (MeOH) via a synergy between ZnOₓ and ZrOₓ. Here we report the construction of Zn²⁺–O–Zr⁴⁺ sites in a metal–organic framework (MOF) to reveal insights into the structural ... ...

Abstract	ZrZnOₓ is active in catalyzing carbon dioxide (CO₂) hydrogenation to methanol (MeOH) via a synergy between ZnOₓ and ZrOₓ. Here we report the construction of Zn²⁺–O–Zr⁴⁺ sites in a metal–organic framework (MOF) to reveal insights into the structural requirement for MeOH production. The Zn²⁺–O–Zr⁴⁺ sites are obtained by postsynthetic treatment of Zr₆(μ₃-O)₄(μ₃-OH)₄ nodes of MOF-808 by ZnEt₂ and a mild thermal treatment to remove capping ligands and afford exposed metal sites for catalysis. The resultant MOF-808-Zn catalyst exhibits >99% MeOH selectivity in CO₂ hydrogenation at 250 °C and a high space-time yield of up to 190.7 mgMₑOH gZₙ–¹ h–¹. The catalytic activity is stable for at least 100 h. X-ray absorption spectroscopy (XAS) analyses indicate the presence of Zn²⁺–O–Zr⁴⁺ centers instead of ZnₘOₙ clusters. Temperature-programmed desorption (TPD) of hydrogen and H/D exchange tests show the activation of H₂ by Zn²⁺ centers. Open Zr⁴⁺ sites are also critical, as Zn²⁺ centers supported on Zr-based nodes of other MOFs without open Zr⁴⁺ sites fail to produce MeOH. TPD of CO₂ reveals the importance of bicarbonate decomposition under reaction conditions in generating open Zr⁴⁺ sites for CO₂ activation. The well-defined local structures of metal-oxo nodes in MOFs provide a unique opportunity to elucidate structural details of bifunctional catalytic centers.
Keywords	X-ray absorption spectroscopy ; bicarbonates ; carbon dioxide ; catalysts ; catalytic activity ; coordination polymers ; desorption ; heat treatment ; hydrogen ; hydrogenation ; ligands ; methanol ; space and time
Language	English
Dates of publication	2021-0607
Size	p. 8829-8837.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/jacs.1c03283
Database	NAL-Catalogue (AGRICOLA)

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Article: Iron Isotope Systematics of the Panzhihua Mafic Layered Intrusion Associated With Giant Fe‐Ti Oxide Deposit in the Emeishan Large Igneous Province, SW China

Cao, Yonghua / Wang, Christina Yan / Huang, Fang / Zhang, Zhaofeng

Journal of geophysical research. 2019 Jan., v. 124, no. 1

2019

Abstract: In order to investigate how Fe was enriched from parental high‐Ti basaltic magma to form the stratigraphically thick Fe‐Ti oxide ore at the bottom layers, we present a systematic study for Fe isotopic compositions of whole rocks and mineral separates ( ... ...

Abstract	In order to investigate how Fe was enriched from parental high‐Ti basaltic magma to form the stratigraphically thick Fe‐Ti oxide ore at the bottom layers, we present a systematic study for Fe isotopic compositions of whole rocks and mineral separates (clinopyroxene, magnetite, and ilmenite) throughout the Panzhihua intrusion. Whole rock δ⁵⁶Fe ranges from 0 ± 0.02‰ to 0.15 ± 0.04‰, consistent with the range of clinopyroxene (0.01 ± 0.02‰ to 0.16 ± 0.05‰). On the contrary, magnetite (Mt) separates have δ⁵⁶Fe ranging from 0.17 ± 0.05‰ to 0.62 ± 0.02‰, showing a strikingly complementary trend with coexisting ilmenite (Ilm) separates (−0.52 ± 0.03‰ to −0.09 ± 0.02‰) along the profile. The calculated bulk δ⁵⁶Fe of Fe‐Ti oxides (Mt + Ilm), however, has a small range from 0.01‰ to 0.16‰, identical to those for clinopyroxene separates and whole rocks. The uniform δ⁵⁶Fe of clinopyroxene may have resulted from the small Fe isotope fractionation between clinopyroxene and parental magma in early‐stage magma differentiation before substantial crystallization of Fe‐Ti oxides. The complementary trends of δ⁵⁶Fe for Mt and Ilm along the profile and the uniform bulk δ⁵⁶Fe of Fe‐Ti oxides are better interpreted as in situ crystallization of Fe‐Ti oxides from the interstitial liquid. Our Fe isotopic data and petrographic observations indicate that the thick Fe‐Ti oxide ore layers in the lower zone of the Panzhihua intrusion may be attributed to in situ crystallization of Mt and Ilm from the interstitial, immiscible Fe‐rich melt in the lower part of the magma chamber.
Keywords	crystallization ; geophysics ; isotope fractionation ; isotopes ; liquids ; magnetite ; research ; China
Language	English
Dates of publication	2019-01
Size	p. 358-375.
Publishing place	John Wiley & Sons, Ltd
Document type	Article
Note	JOURNAL ARTICLE
ISSN	2169-9313
DOI	10.1029/2018JB016466
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Neighboring Zn-Zr Sites in a Metal-Organic Framework for CO

Zhang, Jingzheng / An, Bing / Li, Zhe / Cao, Yonghua / Dai, Yiheng / Wang, Wangyang / Zeng, Lingzhen / Lin, Wenbin / Wang, Cheng

Journal of the American Chemical Society

2021 Volume 143, Issue 23, Page(s) 8829–8837

Abstract: ... ...

Abstract	ZrZnO
Language	English
Publishing date	2021-06-07
Publishing country	United States
Document type	Journal Article
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/jacs.1c03283
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Article: Interface Engineering of Graphene/CH3NH3PbI3 Heterostructure for Novel p–i–n Structural Perovskites Solar Cells

Cao, Yong-Hua / Hong-Jian Feng / Jin-Tao Bai / Ming-Zi Wang / Su-Huai Wei / Zun-Yi Deng

Journal of physical chemistry. 2018 July 10, v. 122, no. 30

2018

Abstract: Functionalized graphene is widely used in various functional devices. Here, we introduce a simple plane capacity model and the density functional theory to investigate the origin of charge transfer in the graphene/CH3NH3PbI3 interface, where graphene can ...

Abstract	Functionalized graphene is widely used in various functional devices. Here, we introduce a simple plane capacity model and the density functional theory to investigate the origin of charge transfer in the graphene/CH3NH3PbI3 interface, where graphene can be p-type or n-type doped by combining with different exposed surfaces of CH3NH3PbI3. Our calculations indicate that at the equilibrium distance, the work function of isolated graphene layer should be corrected by adding a value for assessing the charge transfer. After integrating the perovskite film with the functionalized graphene layer, we obtain a van der Waals heterostructure solar cell with a p–i–n configuration, which introduces a built-in electrical field to facilitate the separation and transport of the photogenerated carriers. The new p–i–n junction highlights the interface effect on graphene in solar cell, which offers an avenue to design new photovoltaic devices with high performance.
Keywords	density functional theory ; electric field ; graphene ; models ; physical chemistry ; solar cells ; van der Waals forces
Language	English
Dates of publication	2018-0710
Size	p. 17228-17237.
Publishing place	American Chemical Society
Document type	Article
ISSN	1932-7455
DOI	10.1021/acs.jpcc.8b04042
Database	NAL-Catalogue (AGRICOLA)

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Article: A New Class of Bifunctional Perovskites BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I): An n-Type Semiconductor with Combined Multiferroic and Photovoltaic Properties

He, Jiawei / Cao, Yong-Hua / Chen, Zi-Xuan / Feng, Hong-Jian / Liang, Xiao-Wen / Qian, Chong-Xin / Zeng, Xiao Cheng / Zhang, Qiang

Journal of physical chemistry. 2019 May 22, v. 123, no. 23

2019

Abstract: We design a new class of bifunctional materials, namely, BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I), with corner-shared octahedral layered perovskite structures. Our joint experimental and theoretical study demonstrates that BaCoF4, a prototype in this ...

Abstract	We design a new class of bifunctional materials, namely, BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I), with corner-shared octahedral layered perovskite structures. Our joint experimental and theoretical study demonstrates that BaCoF4, a prototype in this new class, possesses a unique combination of multiferroic and photovoltaic properties. Moreover, BaCoF4 exhibits both an antiferromagnetic spin structure and ferroelectric polarization along the (001) direction. These combined electronic and optical features render BaCoF4 a promising bifunctional material for application in spintronic or photovoltaic devices. Density functional theory calculations suggest that the dominant point defects in BaCoF4 are mostly shallow-level donor defects, leading to fascinating n-type self-doping. As such, a BaCoF4 layer may be exploited for electron transport and light absorption altogether, which may enhance the photovoltaic performance in solar cells. To confirm this predicted feature, we incorporate BaCoF4 as an electron transport layer and fabricated a BaCoF4/Cs0.05MA0.14FA0.81PbI2.55Br0.45-based solar cell device. Notably, the solar cell devices yield the champion power conversion efficiency of ca. 13.14%. We also investigate photovoltaic properties of other analogous materials and find that BaNiBr4 and BaMnCl4 also possess both multiferroic and photovoltaic bifunctionalities. Hence, this new class of BaMX4 offers diverse and tunable capability for various applications.
Keywords	bromides ; chlorides ; cobalt ; density functional theory ; electron transfer ; ferrimagnetic materials ; fluorides ; iodides ; iron ; manganese ; nickel ; prototypes ; semiconductors ; solar cells
Language	English
Dates of publication	2019-0522
Size	p. 14303-14311.
Publishing place	American Chemical Society
Document type	Article
ISSN	1932-7455
DOI	10.1021/acs.jpcc.9b04502
Database	NAL-Catalogue (AGRICOLA)

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Article: [Preliminary clinical study on planned staging surgical operation for treatment of huge carotid tumor].

Cao, Yong-hua / Fan, Meng-yun / Zhang, Qing

Zhonghua er bi yan hou tou jing wai ke za zhi = Chinese journal of otorhinolaryngology head and neck surgery

2012 Volume 47, Issue 11, Page(s) 952

MeSH term(s)	Adult ; Aneurysm/surgery ; Carotid Artery, Common/surgery ; Carotid Artery, Internal ; Humans ; Male ; Vascular Surgical Procedures
Language	Chinese
Publishing date	2012-11
Publishing country	China
Document type	Case Reports ; Journal Article
ZDB-ID	2195655-8
ISSN	1673-0860
ISSN	1673-0860
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Article ; Online: Disagreement and factors between symptom on self-report and clinician rating of major depressive disorder: A report of a national survey in China.

Lyu, Dongbin / Wu, Zhiguo / Wang, Yun / Huang, Qinte / Wu, Zhenling / Cao, Tongdan / Zhao, Jie / Cao, Yonghua / Hu, Yingyan / Chen, Jun / Wang, Yong / Su, Yousong / Zhang, Chen / Peng, Daihui / Li, Zezhi / Cao, Lan / Hong, Wu / Fang, Yiru

Journal of affective disorders

2019 Volume 253, Page(s) 141–146

Abstract: Background: Measurement-based care (MBC) is a popular strategy of clinical management for patients with major depressive disorder (MDD). The consistency of self-report and clinical measurements is of importance, but whether individual symptom severity ... ...

Abstract	Background: Measurement-based care (MBC) is a popular strategy of clinical management for patients with major depressive disorder (MDD). The consistency of self-report and clinical measurements is of importance, but whether individual symptom severity is in agreement for both self-report and clinician rating in MDD has not been comprehensively tested. This study aimed to test whether individual symptom severity of MDD was in agreement between self-report and clinician rating, and to explore factors affecting the agreement. Methods: In the National Survey on Symptomatology of Depression (NSSD) of China, 3275 patients with a major depressive episode were evaluated by both self-report and a clinician-rated version of 62 questions. Results: On average, 59% of all patients reached absolute agreement with their research clinicians. Among all questions, 73% returned with moderate positive strength of correlation, followed by 27% with low positive correlation. In 77% of the total questions, there was a tendency to rate higher in the self-report version compared with the clinician-rated version. After classifying the symptoms by six major domains, it was found that patients and clinicians showed more consistent answers in history and somatic questions (81% and 65% reached agreement), and that there were more differences in mood, energy, and anxiety questions (up to 56% in full agreement). "Outpatient", "high financial status", "poor working condition", and "high education level" were found to be significant positive predictors for patients rating higher than clinicians or patients and clinicians reaching agreement as opposed to clinicians rating higher than patients. Limitations: The cross-sectional nature of our study undermines the interpretation of the results across the MDD treatment course. Conclusions: It is sufficient to use the self-report version of a questionnaire to screen, monitor, and detect remission for MDD symptoms. Complete assessment of depression severity should take both clinician-rated scales and self-reported measures into consideration. Factors other than source of admission, financial status, working condition, and education level should be further investigated for the discrepancy between self-report and clinician rating.
MeSH term(s)	Adult ; Affect ; China ; Cross-Sectional Studies ; Depressive Disorder, Major/diagnosis ; Diagnostic Self Evaluation ; Female ; Humans ; Male ; Middle Aged ; Outpatients/psychology ; Psychiatric Status Rating Scales/statistics & numerical data ; Reproducibility of Results ; Self Report/statistics & numerical data ; Symptom Assessment/methods ; Symptom Assessment/statistics & numerical data
Language	English
Publishing date	2019-04-19
Publishing country	Netherlands
Document type	Comparative Study ; Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	135449-8
ISSN	1573-2517 ; 0165-0327
ISSN (online)	1573-2517
ISSN	0165-0327
DOI	10.1016/j.jad.2019.04.073
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