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Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi, Teng Zhou

《化学科学与工程前沿（英文）》 2021年 第15卷 第1期   页码 49-59 doi: 10.1007/s11705-020-1959-0

摘要： Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneously increase the product quality. Considering their significant effects, systematic methods for the optimal selection and design of materials are essential. The conventional synthesis-and-test method for materials development is inefficient and costly. Additionally, the performance of the resulting materials is usually limited by the designer’s expertise. During the past few decades, computational methods have been significantly developed and they now become a very important tool for the optimal design of functional materials for various chemical processes. This article selectively focuses on two important process functional materials, namely heterogeneous catalyst and gas separation agent. Theoretical methods and representative works for computational screening and design of these materials are reviewed.

关键词： heterogeneous catalyst     gas separation     solvent     porous adsorbent     material screening and design    

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Enhanced heterogeneous Fenton-like activity by Cu-doped BiFeO

Jie Mao, Xie Quan, Jing Wang, Cong Gao, Shuo Chen, Hongtao Yu, Yaobin Zhang

《环境科学与工程前沿（英文）》 2018年 第12卷 第6期 doi: 10.1007/s11783-018-1060-9

摘要：

OH played a key role in heterogeneous Fenton-like catalytic oxidation of organic pollutants.

Doping Cu into BiFeO3 promoted the generation of Fe2+ and then facilitated the effective formation of •OH.

Cu-doped BiFeO3 exhibited higher catalytic performance for phenol degradation than non-doped BiFeO3.

关键词： Cu doped BiFeO3     Heterogeneous Fenton-like catalysts     Oxidative degradation    

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A mini review on strategies for heterogenization of rhodium-based hydroformylation catalysts

Cunyao Li, Wenlong Wang, Li Yan, Yunjie Ding

《化学科学与工程前沿（英文）》 2018年 第12卷 第1期   页码 113-123 doi: 10.1007/s11705-017-1672-9

摘要： Hydroformylation has been widely used in industry to manufacture high value-added aldehydes and alcohols, and is considered as the largest homogenously catalyzed process in industry. However, this process often suffers from complicated operation and the difficulty in catalyst recycling. It is highly desirable to develop a heterogeneous catalyst that enables the catalyst recovery without sacrificing the activity and selectivity. There are two strategies to afford such a catalyst for the hydrofromylation: immobilized catalysts on solid support and porous organic ligand (POL)-supported catalysts. In the latter, high concentration of phosphine ligands in the catalyst framework is favorable for the high dispersion of rhodium species and the formation of Rh-P multiple bonds, which endow the catalysts with high activity and stability respectively. Besides, the high linear regioselectivity could be achieved through the copolymerization of vinyl functionalized bidentate ligand (vinyl biphephos) and monodentate ligand (3vPPh ) into the catalyst framework. The newly-emerging POL-supported catalysts have great perspectives in the industrial hydroformylation.

关键词： hydroformylation     porous organic ligand (POL)-supported catalysts     heterogeneous catalysis     high stability     immobilization catalysts    

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Fabrication of MIL-100(Fe)@SiO

Yinlong Hu,Shuang Zheng,Fumin Zhang

《化学科学与工程前沿（英文）》 2016年 第10卷 第4期   页码 534-541 doi: 10.1007/s11705-016-1596-9

摘要： Heterogeneous catalysts with convenient recyclability and reusability are vitally important to reduce the cost of catalysts as well as to avoid complex separation and recovery operations. In this regard, magnetic MIL-100(Fe)@SiO @Fe O microspheres with a novel core-shell structure were fabricated by the self-assembly of a metal-organic MIL-100(Fe) framework around pre-synthesized magnetic SiO @Fe O particles under relatively mild and environmentally benign conditions. The catalytic activity of the MIL-100(Fe)@SiO @Fe O catalyst was tested for the liquid-phase acetalization of benzaldehyde and glycol. The MIL-100(Fe)@SiO @Fe O catalyst has a significant amount of accessible Lewis acid sites and therefore exhibited good acetalization catalytic activity. Moreover, due to its superparamagnetism properties, the heterogeneous MIL-100(Fe)@SiO @Fe O catalyst can be easily isolated from the reaction system within a few seconds by simply using an external magnet. The catalyst could then be reused at least eight times without significant loss in catalytic efficiency.

关键词： metal-organic frameworks     heterogeneous catalysis     magnetically recoverable catalysts     core-shell structure     acetalization    

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Phenolic compounds removal by wet air oxidation based processes

Linbi Zhou, Hongbin Cao, Claude Descorme, Yongbing Xie

《环境科学与工程前沿（英文）》 2018年 第12卷 第1期 doi: 10.1007/s11783-017-0970-2

摘要： Wet air oxidation (WAO) and catalytic wet air oxidation (CWAO) are efficient processes to degrade organic pollutants in water. In this paper, we especially reviewed the WAO and CWAO processes for phenolic compounds degradation. It provides a comprehensive introduction to the CWAO processes that could be beneficial to the scientists entering this field of research. The influence of different reaction parameters, such as temperature, oxygen pressure, pH, stirring speed are analyzed in detail; Homogenous catalysts and heterogeneous catalysts including carbon materials, transitional metal oxides and noble metals are extensively discussed, among which Cu based catalysts and Ru catalysts were shown to be the most active. Three different kinds of the reactor implemented for the CWAO (autoclave, packed bed and membrane reactors) are illustrated and compared. To enhance the degradation efficiency and reduce the cost of the CWAO process, biological degradation can be combined to develop an integrated technology.

关键词： Wet air oxidation     Catalytic wet air oxidation     Phenolic compounds     Heterogeneous catalysts     Mechanism    

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Application of heterogeneous catalysis to biodiesel synthesis using microalgae oil

《环境科学与工程前沿（英文）》 2021年 第15卷 第5期 doi: 10.1007/s11783-020-1343-9

摘要：

• Microalgae oil application for biodiesel synthesis is discussed.

关键词： Biodiesel     Heterogeneous catalysis     Transesterification     Microalgae oil    

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Undrained seismic bearing capacity of strip footing adjacent to a heterogeneous excavation

《结构与土木工程前沿（英文）》 2023年 第17卷 第4期   页码 566-583 doi: 10.1007/s11709-023-0905-x

摘要： The analysis of the bearing capacity of strip footings sited near an excavation is critical in geotechnics. In this study, the effects of the geometrical features of the excavation and the soil strength properties on the seismic bearing capacity of a strip footing resting on an excavation were evaluated using the lower and upper bounds of the finite element limit analysis method. The effects of the setback distance ratio (L/B), excavation height ratio (H/B), soil strength heterogeneity (kB/cu), and horizontal earthquake coefficient (kh) were analyzed. Design charts and tables were produced to clarify the relationship between the undrained seismic bearing capacity and the selected parameters.

关键词： excavation     finite element limit analysis     heterogeneous soil     strip footing     undrained bearing capacity    

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Precursor-driven structural tailoring of iron oxychloride for enhanced heterogeneous Fenton activity

《化学科学与工程前沿（英文）》 2023年 第17卷 第10期   页码 1533-1543 doi: 10.1007/s11705-023-2330-z

摘要： Iron oxychloride (FeOCl) is a unique layered material with tunable electronic properties. The conventional synthetic route of chemical vapor transition involves a thermodynamics-driven gas–solid interfacial reaction which often generates macroscopic crystals with stable facets. In this study, through analyzing the effects of the synthetic parameters on the FeOCl synthesis, we discovered the dominant contribution of the α-Fe2O3 precursors on the chemical property of the FeOCl product, and subsequently developed a highly-controllable synthetic route of tailoring the FeOCl structures into small sizes and exposed high-energy facets via a facile and scalable mechanical-chemical approach. The synthesized products could be systematically tuned by the ball-milling conditions of the α-Fe2O3 precursors. With increased milling time, the FeOCl crystallites demonstrated reduced sizes and more exposed (110) facets. Intriguingly, these small-sized FeOCl catalysts exhibited much faster Fenton-like kinetics than the pristine macroscopic FeOCl materials. Specifically, FeOCl catalysts with a 12-hour milling time showed nearly 39 times higher efficiency toward phenol degradation than the pristine FeOCl. The structure-reactivity relationship was further elucidated using the combinatory analysis via density functional theory calculation, electron paramagnetic resonance and radical quenching probe experiments. This work provides a rationale for tailoring the surface structures of FeOCl crystallites for potential applications in environmental catalysis.

关键词： FeOCl     mechanical activation     heterogeneous Fenton reaction     ball milling    

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Carbon nanotubes-incorporated MIL-88B-Fe as highly efficient Fenton-like catalyst for degradation of organic pollutants

Hang Zhang, Shuo Chen, Haiguang Zhang, Xinfei Fan, Cong Gao, Hongtao Yu, Xie Quan

《环境科学与工程前沿（英文）》 2019年 第13卷 第2期 doi: 10.1007/s11783-019-1101-z

摘要：

CNTs were incorporated into MIL-88B-Fe to get a new Fenton-like catalyst (C@M).

Fe(II) was introduced in C@M to get a fast initiation of Fenton-like reaction.

Fe(II) content in C@M was related with oxygen-containing functional groups on CNTs.

C@M shows efficient catalytic degradation of pollutants over a wide pH range.

关键词： Heterogeneous Fenton-like catalysts     MIL-88B-Fe     CNTs     Organic pollutants     Mechanism    

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of herding behavior of tradable green certificate market players on market efficiency: Insights from heterogeneous

《能源前沿（英文）》 2023年 第17卷 第2期   页码 266-285 doi: 10.1007/s11708-021-0752-1

摘要： Tradable green certificate (TGC) scheme promotes the development of renewable energy industry which currently has a dual effect on economy and environment. TGC market efficiency is reflected in stimulating renewable energy investment, but may be reduced by the herding behavior of market players. This paper proposes and simulates an artificial TGC market model which contains heterogeneous agents, communication structure, and regulatory rules to explore the characteristics of herding behavior and its effects on market efficiency. The results show that the evolution of herding behavior reduces information asymmetry and improves market efficiency, especially when the borrowing is allowed. In addition, the fundamental strategy is diffused by herding evolution, but TGC market efficiency may be remarkably reduced by herding with borrowing mechanism. Moreover, the herding behavior may evolve to an equilibrium where the revenue of market players is comparable, thus the fairness in TGC market is improved.

关键词： tradable green certificate     herding behavior     evolution     heterogeneous agent model     complex network    

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Electrochemical CO reduction to C products over CuZn intermetallic catalysts synthesized by electrodeposition

《能源前沿（英文）》 doi: 10.1007/s11708-023-0898-0

摘要： Electrocatalytic CO2 reduction (ECR) offers an attractive approach to realizing carbon neutrality and producing valuable chemicals and fuels using CO2 as the feedstock. However, the lack of cost-effective electrocatalysts with better performances has seriously hindered its application. Herein, a one-step co-electrodeposition method was used to introduce Zn, a metal with weak *CO binding energy, into Cu to form Cu/Zn intermetallic catalysts (Cu/Zn IMCs). It was shown that, using an H-cell, the high Faradaic efficiency of C2+ hydrocarbons/alcohols (FEC2+) could be achieved in ECR by adjusting the surface metal components and the applied potential. In suitable conditions, FEC2+ and current density could be as high as 75% and 40 mA/cm2, respectively. Compared with the Cu catalyst, the Cu/Zn IMCs have a lower interfacial charge transfer resistance and a larger electrochemically active surface area (ECSA), which accelerate the reaction. Moreover, the *CO formed on Zn sites can move to Cu sites due to its weak binding with *CO, and thus enhance the C–C coupling on the Cu surface to form C2+ products.

关键词： carbon dioxide electroreduction     electrochemistry     co-electrodeposition     intermetallic catalysts     value-added chemicals    

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Oxygen reduction electrocatalysis: From conventional to single-atomic platinum-based catalysts for proton

《能源前沿（英文）》 doi: 10.1007/s11708-023-0907-3

摘要： Platinum (Pt)-based materials are still the most efficient and practical catalysts to drive the sluggish kinetics of cathodic oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs). However, their catalysis and stability performance still need to be further improved in terms of corrosion of both carbon support and Pt catalyst particles as well as Pt loading reduction. Based on the developed synthetic strategies of alloying/nanostructuring Pt particles and modifying/innovating supports in developing conventional Pt-based catalysts, Pt single-atom catalysts (Pt SACs) as the recently burgeoning hot materials with a potential to achieve the maximum utilization of Pt are comprehensively reviewed in this paper. The design thoughts and synthesis of various isolated, alloyed, and nanoparticle-contained Pt SACs are summarized. The single-atomic Pt coordinating with non-metals and alloying with metals as well as the metal-support interactions of Pt single-atoms with carbon/non-carbon supports are emphasized in terms of the ORR activity and stability of the catalysts. To advance further research and development of Pt SACs for viable implementation in PEMFCs, various technical challenges and several potential research directions are outlined.

关键词： oxygen reduction electrocatalysis     Pt single-atom catalysts     conventional Pt-based catalysts     design thoughts and synthesis     metal-support interactions    

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Using heterogeneous patent network features to rank and discover influential inventors

Yong-ping DU,Chang-qing YAO,Nan LI

《信息与电子工程前沿（英文）》 2015年 第16卷 第7期   页码 568-578 doi: 10.1631/FITEE.1400394

摘要： Most classic network entity sorting algorithms are implemented in a homogeneous network, and they are not applicable to a heterogeneous network. Registered patent history data denotes the innovations and the achievements in different research fields. In this paper, we present an iteration algorithm called inventor-ranking, to sort the influences of patent inventors in heterogeneous networks constructed based on their patent data. This approach is a flexible rule-based method, making full use of the features of network topology. We sort the inventors and patents by a set of rules, and the algorithm iterates continuously until it meets a certain convergence condition. We also give a detailed analysis of influential inventor’s interesting topics using a latent Dirichlet allocation (LDA) model. Compared with the traditional methods such as PageRank, our approach takes full advantage of the information in the heterogeneous network, including the relationship between inventors and the relationship between the inventor and the patent. Experimental results show that our method can effectively identify the inventors with high influence in patent data, and that it converges faster than PageRank.

关键词： Heterogeneous patent network     Influence     Rule-based ranking    

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Promising approach for preparing metallic single-atom catalysts: electrochemical deposition

《能源前沿（英文）》 2022年 第16卷 第4期   页码 537-541 doi: 10.1007/s11708-022-0837-5

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Current challenge and perspective of PGM-free cathode catalysts for PEM fuel cells

Gang WU

《能源前沿（英文）》 2017年 第11卷 第3期   页码 286-298 doi: 10.1007/s11708-017-0477-3

摘要： To significantly reduce the cost of proton exchange membrane fuel cells, platinum-group metal (PGM)-free cathode catalysts are highly desirable. Current M-N-C (M: Fe, Co or Mn) catalysts are considered the most promising due to their encouraging performance. The challenge thus has been their stability under acidic conditions, which has hindered their use for any practical applications. In this review, based on the author’s research experience in the field for more than 10 years, current challenges and possible solutions to overcome these problems were discussed. The current Edisonian approach (i.e., trial and error) to developing PGM-free catalysts has been ineffective in achieving revolutionary breakthroughs. Novel synthesis techniques based on a more methodological approach will enable atomic control and allow us to achieve optimal electronic and geometric structures for active sites uniformly dispersed within the 3D architectures. Structural and chemical controlled precursors such as metal-organic frameworks are highly desirable for making catalysts with an increased density of active sites and strengthening local bonding structures among N, C and metals. Advanced electrochemical and physical characterization, such as electron microscopy and X-ray absorption spectroscopy should be combined with first principle density functional theory (DFT) calculations to fully elucidate the active site structures.

关键词： oxygen reduction     fuel cells     cathode     nonprecious metal catalysts     carbon nanocomposites    

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标题 作者 时间 类型 操作

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi, Teng Zhou

期刊论文

Enhanced heterogeneous Fenton-like activity by Cu-doped BiFeO

Jie Mao, Xie Quan, Jing Wang, Cong Gao, Shuo Chen, Hongtao Yu, Yaobin Zhang

期刊论文

A mini review on strategies for heterogenization of rhodium-based hydroformylation catalysts

Cunyao Li, Wenlong Wang, Li Yan, Yunjie Ding

期刊论文

Fabrication of MIL-100(Fe)@SiO

Yinlong Hu,Shuang Zheng,Fumin Zhang

期刊论文

Phenolic compounds removal by wet air oxidation based processes

Linbi Zhou, Hongbin Cao, Claude Descorme, Yongbing Xie

期刊论文

Application of heterogeneous catalysis to biodiesel synthesis using microalgae oil

期刊论文

Undrained seismic bearing capacity of strip footing adjacent to a heterogeneous excavation

期刊论文

Precursor-driven structural tailoring of iron oxychloride for enhanced heterogeneous Fenton activity

期刊论文

Carbon nanotubes-incorporated MIL-88B-Fe as highly efficient Fenton-like catalyst for degradation of organic pollutants

Hang Zhang, Shuo Chen, Haiguang Zhang, Xinfei Fan, Cong Gao, Hongtao Yu, Xie Quan

期刊论文

of herding behavior of tradable green certificate market players on market efficiency: Insights from heterogeneous

期刊论文

Electrochemical CO reduction to C products over CuZn intermetallic catalysts synthesized by electrodeposition

期刊论文

Oxygen reduction electrocatalysis: From conventional to single-atomic platinum-based catalysts for proton

期刊论文

Using heterogeneous patent network features to rank and discover influential inventors

Yong-ping DU,Chang-qing YAO,Nan LI

期刊论文

Promising approach for preparing metallic single-atom catalysts: electrochemical deposition

期刊论文

Current challenge and perspective of PGM-free cathode catalysts for PEM fuel cells

Gang WU

期刊论文