Yang Pan

University of Science and Technology of China

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Chengyuan Liu

National Synchrotron Radiation Laboratory

Jiuzhong Yang

University of Science and Technology of China

Junfa Zhu

University of Science and Technology of China

Fei Qi

Shanghai Jiao Tong University

Yongfu Sun

University of Science and Technology of China

Yi Xie

Collaborative Innovation Center of Chemistry for Energy Materials

Wu Wen

National Synchrotron Radiation Laboratory

Minggao Xu

University of Science and Technology of China

Xiaodong Li

Max Planck Institute of Microstructure Physics

Keke Qi

National Synchrotron Radiation Laboratory

Cooperative Institutions

University of Science and Technology of China

347

Chinese Academy of Sciences

312

National Synchrotron Radiation Laboratory

164

Collaborative Innovation Center of Chemistry for Energy Materials

149

Hefei National Center for Physical Sciences at Nanoscale

141

University of Chinese Academy of Sciences

135

Hefei University

Zhejiang University

Shanghai Jiao Tong University

Dalian Institute of Chemical Physics

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Dissociative Photoionization Mechanism of 1,8-Dihydroxyanthraquinone: An Experimental and Theoretical Study

The Journal of Physical Chemistry A (2008)

Yang Pan Lidong Zhang Huijun Guo Fei Qi

The photoionization and dissociative photoionization mechanism of 1,8-dihydroxyanthraquinone (1,8-DHAQ) have been investigated by infrared laser desorption/tunable synchrotron vacuum ultraviolet photoionization mass spectrometry (IR LD/VUV PIMS) technique and theoretical calculations. Consecutive losses of two carbon monoxides and elimination of hydroxyl group are found to be the major fragmentation channels in low photon energy range. Photoionization efficiency (PIE) spectrum of 1,8-DHAQ was measured in the photon energy range of 8.2-15.0 eV. Adiabatic ionization energy (IE) of 1,8-DAHQ (M) and appearance energies (AEs) of the major fragments (M-CO) (+), (M-C 2O 2) (+), and (M-OH) (+) are determined to be 8.54 +/- 0.05, 10.8 +/- 0.1, 11.0 +/- 0.1, and 13.1 +/- 0.1 eV, respectively, which are in fair agreement with calculated results. The B3LYP method with the 6-31+G(d) basis set was used to study fragmentation of 1,8-DHAQ. Theoretical calculations indicate that five lowest-energy isomers of 1,8-DHAQ cations can coexist by virtue of bond rotation and intramolecular proton transfer. A number of decarbonylation and dehydroxylation processes of 1,8-DHAQ cations are well established.

Fragmentation

10.1021/jp806171h

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A facile method for the synthesis of fused perhydropyrano[2,3-b]pyrans promoted by Yb(OTf)₃

Chemical Communications (2018)

Peng Liang Yang Pan Xiaofeng Ma Wei Jiao Huawu Shao

A stereospecific three-component domino reaction between glycals, alkylidene malonate and aldehydes catalyzed by Yb(OTf)3 is described. Multi-substituted cis-fused perhydropyrano[2,3-b]pyran derivatives were obtained with high diastereoselectivity.

Ytterbium

10.1039/c7cc09628c

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Effects of Proximity-Dependent Metal Migration on Bifunctional Composites Catalyzed Syngas to Olefins

ACS Catalysis (2021)

Yi Ding Feng Jiao Xiulian Pan Yi Ji Mingrun Li

The proximity of the oxide-zeolite bifunctional catalysts plays a crucial role in syngas conversion to light olefins. However, its underlying mechanism is not well understood and the optimal proximity is yet to be identified. Herein, we take ZnCrOx-SAPO-34 and MnOx-SAPO-34 as examples and show that the reaction benefits from the shortened proximity with the granules decreasing to the micrometer size due to reduced mass transport limitation. CO conversion reaches 60.0%, light olefin selectivity 75.5%, and a space time yield of light olefins 0.24 g·gcat–1·h–1 over ZnCrOx-SAPO-34. However, at nanoscale proximity, an interaction may develop between different active sites due to the migration of metal species in addition to intermediate exchange, which could modify their properties significantly. For instance, zinc species migrate to SAPO-34 and form Zn-OH preferably over Brønsted acid sites under reaction conditions, which leads to a deteriorating light olefin selectivity due to enhanced hydrogenation. This can be alleviated over zeotypes containing less acid sites. By contrast, MnOx does not migrate under reaction conditions, and the light olefin selectivity exhibits a feature of "the closer, the better" over MnOx-SAPO-34. These findings are essential for further development of analogous bifunctional catalysts.

Brønsted–Lowry acid–base theory

Bifunctional catalyst

10.1021/acscatal.1c01649

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Reversible Switching Cu^II/Cu^I Single Sites Catalyze High‐rate and Selective CO₂ Photoreduction

Angewandte Chemie International Edition (2022)

Xiaolong Zu Yuan Zhao Xiaodong Li Runhua Chen Weiwei Shao

Herein, we first design a model of reversible redox-switching metal-organic framework single-unit-cell sheets, where the abundant metal single sites benefit for highly selective CO2 reduction, while the reversible redox-switching metal sites can effectively activate CO2 molecules. Taking the synthetic Cu-MOF single-unit-cell sheets as an example, synchrotron-radiation quasi in situ X-ray photoelectron spectra unravel the reversible switching CuII /CuI single sites initially accept photoexcited electrons and then donate them to CO2 molecules, which favors the rate-liming activation into CO2δ- , verified by in situ FTIR spectra and Gibbs free energy calculations. As an outcome, Cu-MOF single-unit-cell sheets achieve near 100 % selectivity for CO2 photoreduction to CO with a high rate of 860 μmol g-1 h-1 without any sacrifice reagent or photosensitizer, where both the activity and selectivity outperform previously reported photocatalysts evaluated under similar conditions.

10.1002/anie.202215247

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Citations (36)

Calculation of Ionization Energy of Cigarette Smoke Component and its Applications in Qualitative Analysis

Tobacco Science & Technology (2011)

Chenghui Wang Yonghua Hu Jian Wang XU Yingbo Yang Pan

In order to systemically evaluate the reliability of the method of predicting ionization energy with density functional method in quantum chemistry [B3LYP/6-311++G(d,p)] and composite ab initio(G3B3),70 chemical portions of known ionization energy in cigarette smoke were calculated and analyzed as the validation set,and some smoke portions of unknown ionization energy were calculated.Meanwhile,by synchrotron radiation photoionization mass spectrometry assisted with an in-house cigarette smoke sampler,the gas phase components in cigarette smoke were on-line analyzed.The photoionization mass spectra and photoionization efficiency spectra were measured,also obtained were the experimental values of the ionization energy of some smoke portions.The results showed that G3B3 method was competent for calculating ionization energy of various smoke portions,the accuracy was up to 0.06 eV,and the calculated results were suitable for the qualitative analysis of cigarette smoke components.

10.3969/j.issn.1002-0861.2011.12.007

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Vibronic analysis of the 1Lb↔S0 transitions of indole and 3-methylindole: The influence of anharmonic, Duschinsky, and Herzberg–Teller contributions

Journal of Molecular Spectroscopy (2015)

Yang Pan Min Pang Wei Shen Ming Li Rongxing He

10.1016/j.jms.2015.03.016

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Pyrolysis Study on Solid Fuels: From Conventional Analytical Methods to Synchrotron Vacuum Ultraviolet Photoionization Mass Spectrometry

Energy & Fuels (2016)

Yu Wang Yanan Zhu Zhongyue Zhou Jiuzhong Yang Yang Pan

The demand of modern society for energy keeps increasing as a result of the rapid growth of population and urbanization. Pyrolysis of solid fuels, including biomass, coal, and polymer waste, has recently received special attention because it can provide extra sources of fuels. In the past few years, a variety of analytical techniques have been used to detect the pyrolysis products of solid fuels, such as gas chromatography/mass spectrometry, thermogravimetry, Fourier transform infrared spectroscopy, nuclear magnetic resonance, scanning electron microscopy, etc. However, online detection of gas release during the pyrolysis process, which is believed to be closely related to the thermal decomposition mechanisms of solid fuels, is rare. Recently, some progress has been made in real-time diagnostic techniques, the most important one of which is photoionization mass spectrometry (PIMS). This review focuses on recent developments in the pyrolysis study of solid fuels, especially on those performed with synchrotron vacuum ultraviolet (SVUV)–PIMS.

Pyrolysis–gas chromatography–mass spectrometry

Evolved gas analysis

Solid fuel

Thermogravimetry

10.1021/acs.energyfuels.5b02234

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Photocatalytic Oxidative Coupling of Methane to Ethane Using CO2 as a Soft Oxidant Over the Au/TiO2‐Vo Nanosheets

Angewandte Chemie International Edition (2024)

Mingyu Wu Juncheng Zhu Yang Wu Siying Liu Kai Zheng

Herein, we first report a photocatalytic OCM using CO2 as a soft oxidant for C2H6 production under mild conditions, where an efficient photocatalyst with unique interface sites is constructed to facilitate CO2 adsorption and activation, while concurrently boosting CH4 dissociation. As a prototype, the Au quantum dots anchored on oxygen‐deficient TiO2 nanosheets are fabricated, where the Au‐Vo‐Ti interface sites for CO2 adsorption and activation are collectively disclosed by in situ Kelvin probe force microscopy, quasi in situ X‐ray photoelectron spectroscopy and theoretical calculations. Compared with single metal site, the Au‐Vo‐Ti interface sites exhibit the lower CO2 adsorption energy and decrease the energy barrier of the *CO2 hydrogenation step from 1.05 to 0.77 eV via Au‐C and Ti‐O dual‐site bonding. The adsorbed CO2 reduces the energy barrier of *CH4 dissociation to *CH3 from 2.13 to 1.59 eV, contributing to CH4 oxidation. Additionally, in situ Fourier‐transform infrared spectroscopy unveils the Au site facilitates ethane production by engaging in *CH3‐Au interaction and accelerating CH3‐CH3 coupling. Thus, the photocatalyst demonstrates a high C2H6 evolution rate of 2.60 mmol g‐1 h‐1 for OCM using CO2 as the soft oxidant, surpassing most of previously reported photocatalysts regardless of OCM and nonoxidative coupling of methane.

10.1002/anie.202414814

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Fast and comprehensive characterization of chemical ingredients in traditional Chinese herbal medicines by extractive atmospheric pressure photoionization (EAPPI) mass spectrometry

Rapid Communications in Mass Spectrometry (2017)

Chengyuan Liu Wu Wen Jun Shao Zhao Wan Keke Qi

The goal of this work is to employ extractive atmospheric pressure photoionization mass spectrometry (EAPPI-MS) to characterize the constituents in traditional Chinese herbal medicine (TCHM) directly without chromatographic separation.Sample was placed in 4 mL of methanol/water (v/v, 3:1) in the nebulization cell, and then the ultrasonic nebulizer was switched on. The ultrasonic nebulization system allows the simultaneous sample extraction and introduction of extract aerosols. The extract aerosols were vaporized in a transfer tube. Mixed with a gaseous dopant, vaporized analytes were ionized through ambient photon-induced ion-molecule reactions, and were mass-analyzed by high-resolution time-of-flight mass spectrometry (TOF-MS).The major ingredients including alkaloids, flavonoids, amino acids, saccarides, ginsenosides, lignans and terpenoids were readily detected. Compared with electrospray ionization (ESI), EAPPI allowed the ionization of a wider range of compounds, which is desirable for the integral characterization of TCHMs containing numerous constituents. The significant discrepancies for both alkaloids and terpenoids in tripterygium glycoside tablets from two different manufacturers could be simultaneously reflected from EAPPI mass spectra.Our results demonstrate that EAPPI-MS can be regarded as a supplementary ambient method for the fast and comprehensive analysis of TCHMs, which is important for the quality control and safety assurance of these products.

Characterization

Atmospheric-pressure chemical ionization

10.1002/rcm.7929

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Comparative study of different algae pyrolysis using photoionization mass spectrometry and gas chromatography/mass spectrometry

Journal of Analytical and Applied Pyrolysis (2021)

Qi Niu Jinglan Wang Congcong Cao Zhanjun Cheng Yanan Zhu

Pyrolysis–gas chromatography–mass spectrometry

10.1016/j.jaap.2021.105068

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Citations (34)