Fangjuan Zheng

State Key Laboratory of Chemical Engineering

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Yayun Zhang

State Key Laboratory of Chemical Engineering

Donghui Long

East China University of Science and Technology

Kun Wan

Hubei University of Technology

Bo Niu

Lanzhou Jiaotong University

Youan Shi

China Aerodynamics Research and Development Center

Huan Chen

City University of Hong Kong

Farong Huang

East China University of Science and Technology

Zhiyi Ren

Shanghai Electric (China)

Qingfu Huang

PowerChina (China)

Tao Zhang

Chinese Academy of Sciences

Cooperative Institutions

East China University of Science and Technology

State Key Laboratory of Chemical Engineering

Chinese Academy of Sciences

Xi'an Jiaotong University

City University of Hong Kong

Hunan University

University of Chinese Academy of Sciences

Zhejiang University of Technology

Sinopec (China)

Ministry of Education of the People's Republic of China

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Molecular insight into pyrolysis processes via reactive force field molecular dynamics: A state-of-the-art review

Journal of Analytical and Applied Pyrolysis (2022)

Guixiang Li Fangjuan Zheng Qingfu Huang Junjie Wang Bo Niu

ReaxFF

Microscale chemistry

Force Field

Reaction dynamics

10.1016/j.jaap.2022.105620

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Citations (48)

Mechanism insight into photocatalytic conversion of lignin for valuable chemicals and fuels production: A state-of-the-art review

Renewable and Sustainable Energy Reviews (2021)

Huan Chen Kun Wan Fangjuan Zheng Zhuo Zhang Yayun Zhang

Renewable resource

10.1016/j.rser.2021.111217

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Citations (92)

Assessing Pyrolysis Behavior of Silicon-Containing Arylacetylene Resin Via Experiments and Reaxff Md Simulations

SSRN Electronic Journal (2022)

Fangjuan Zheng Kun Wan Farong Huang Bo Niu Youan Shi

Silicon-containing arylacetylene resin (PSA), a thermosetting organic-inorganic hybrid resin of high heat-resistance performs well in ablation process, whereas its pyrolysis behavior under high temperature has not been fully interpreted. Herein, the PSA pyrolysis process was in-depth investigated by experiments and ReaxFF molecular dynamics simulation (ReaxFF-MD). TG results show that the temperature of 5 % weight loss (T d5 ) is above 600 ℃, and the residue at 900 ℃ surpass 85 %, demonstrating PSA has excellent heat resistance and thermal stability. The on-line FTIR and out-line gas quantify analysis reveals that H 2 and CH 4 are dominant gaseous products, which are also unveiled by ReaxFF-MD simulation. Molecular reaction tracking indicates PSA pyrolysis is initiated by the cleavage of skeleton in benzene ring, the cleavage of C-C bond and C-Si bond in main chain at elevated temperature. Hydrogen abstraction reactions are primary formation pathways of CH 4 and H 2 , together with conquering high energy barriers. The activation energy of PSA pyrolysis in experiments is 155 kJ/mol, agreeing well with that from ReaxFF MD simulations (146 kJ/mol), which further confirms the thermochemical stability of cured PSA that rich in highly crosslinked aromatic structure. Besides, the influence of silicon side-groups on PSA pyrolysis is screened by MD and results indicate that gases evolution depended largely on side-groups types and increasing aromatic rings in PSA is benefit for its thermal stability. This work deepens the understanding of PSA pyrolysis mechanism and provides theoretical guidance for improving its heat resistance.

ReaxFF

10.2139/ssrn.4025912

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Value-Added Products from Catalytic Pyrolysis of Lignocellulosic Biomass and Waste Plastics over Biochar-Based Catalyst: A State-of-the-Art Review

Catalysts (2022)

Peng Li Kun Wan Huan Chen Fangjuan Zheng Zhuo Zhang

As the only renewable carbon resource on Earth, lignocellulosic biomass is abundant in reserves and has the advantages of environmental friendliness, low price, and easy availability. The pyrolysis of lignocellulosic biomass can generate solid biochar with a large specific surface area, well-developed pores, and plentiful surface functional groups. Therefore, it can be considered as a catalyst for upgrading the other two products, syngas and liquid bio-oil, from lignocellulosic biomass pyrolysis, which has the potential to be an alternative to some non-renewable and expensive conventional catalysts. In addition, as another carbon resource, waste plastics can also use biochar-based catalysts for catalytic pyrolysis to solve the problem of accumulation and produce fuels simultaneously. This review systematically introduces the formation mechanism of biochar from lignocellulosic biomass pyrolysis. Subsequently, the activation and modification methods of biochar catalysts, including physical activation, chemical activation, metal modification, and nonmetallic modification, are summarized. Finally, the application of biochar-based catalysts for lignocellulosic biomass and waste plastics pyrolysis is discussed in detail and the catalytic mechanism of biochar-based catalysts is also investigated.

Lignocellulosic Biomass

Renewable resource

10.3390/catal12091067

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Citations (33)

Assessing pyrolysis behavior of silicon-containing arylacetylene resin via experiments and ReaxFF MD simulations

Journal of Analytical and Applied Pyrolysis (2022)

Fangjuan Zheng Kun Wan Farong Huang Bo Niu Youan Shi

ReaxFF

Thermal Stability

Thermosetting polymer

10.1016/j.jaap.2022.105528

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Citations (37)

Tunable Production of Jet-Fuel Range Alkanes and Aromatics by Catalytic Pyrolysis of LDPE over Biomass-Derived Activated Carbons

Industrial & Engineering Chemistry Research (2020)

Kun Wan Huan Chen Fangjuan Zheng Yankai Pan Yayun Zhang

Turning waste plastics (WPs) into valuable fuels and chemicals by catalytic pyrolysis is a promising strategy for alleviating fast fossil oil consumption and white pollution, where activated carbon (AC) is an emerging efficient catalyst but is not yet well studied. Herein, the corncob-derived ACs were prepared differently and used to conduct catalytic pyrolysis of low-density polyethylene (LDPE) to obtain value-added jet fuels. The porosity and acidity of ACs obtained varied under different fabrication conditions. The maximum specific surface area and the acidity could reach up to 1454.73 m2/g and 0.44 mmol/g, respectively. The highest liquid yield was 75.3 wt % with 93.13 area % of jet fuel-ranged hydrocarbons by using the AC that was carbonized at 500 °C and phosphoric acid to corncob ratio of 0.8. In addition, the highest contents of alkanes and aromatics in liquid oil were 48.21 and 59.21 area % by using AC prepared at 400 and 600 °C with phosphoric acid to corncob ratio of 0.8, respectively. Results unveil the AC with strong acidity is beneficial to the generation of aromatics, while AC with weak acidity is favorable to the generation of alkanes. Besides, increasing the catalytic temperature and AC to LDPE ratio are contributed to converting alkanes into aromatics. Therefore, tunable production of jet-fuel range alkanes and aromatics can be achieved by using different ACs of various acidity and reaction temperatures. The results also present a superior yield of liquid oil obtained with AC catalysts to conditional zeolite catalysts, indicating potentially promising practical application. The present work may provide more information for guiding ACs used efficiently in catalytic pyrolysis of WPs into value-added jet fuels.

Corncob

Phosphoric acid

Jet fuel

Low-density polyethylene

Carbon fibers

10.1021/acs.iecr.0c02482

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Citations (28)

Recent Advances in Photocatalytic Transformation of Carbohydrates Into Valuable Platform Chemicals

Frontiers in Chemical Engineering (2021)

Huan Chen Kun Wan Fangjuan Zheng Zhuo Zhang Hongyu Zhang

In response to the less accessible fossil resources and deteriorating environmental problems, catalytic conversion of the abundant and renewable lignocellulosic biomass to replace fossil resources for the production of value-added chemicals and fuels is of great importance. Depolymerization of carbohydrate and its derivatives can obtain a series of C 5 -C 6 monosaccharides (e.g., glucose and xylose) and their derived platform compounds (e.g., HMF and furfural). Selective transformation of lignocellulose using sustainable solar energy via photocatalysis has attract broad interest from a growing scientific community. The unique photogenerated reactive species (e.g., h + , e − , • OH, • O 2 − , and 1 O 2 ), novel reaction pathways as well as the mild reaction conditions make photocatalysis a “dream reaction.” This review is aimed to provide an overview of the up-to-date contributions achieved in the selective photocatalytic transformation of carbohydrate and its derivatives. Photocatalytic methods, properties and merits of different catalytic systems are well summarized. We then put forward future perspective and challenges in this field.

Monosaccharide

Lignocellulosic Biomass

10.3389/fceng.2021.615309

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Citations (18)

Elucidating multiple-scale reaction behaviors of phenolic resin pyrolysis via TG-FTIR and ReaxFF molecular dynamics simulations

Journal of Analytical and Applied Pyrolysis (2021)

Fangjuan Zheng Zhiyi Ren Bin Xu Kun Wan Jiangtao Cai

ReaxFF

10.1016/j.jaap.2021.105222

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Citations (81)