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Dual activation pathways based on OH-functionalized alk-Ti 3 C 2 MXene/RuO x boosting the hydrogen generation

Chinese chemical Letters 2025年

作者： Chongbei Wu Benzhi Wang Xuan Li Jiaxuan Gu Yihan Wu Zhe Zhao Pengfei Jia Jizhou Jiang Hebei Key Laboratory of Man-machine Environmental Thermal Control Technology and Equipment Hebei Center for Industrial Energy-saving and Pollution Control Research Hebei Vocational University of Technology and Engineering Xingtai 054000 China School of Mechanical Engineering and Institute of Advanced Machinery & Technology Sungkyunkwan University 2066 Seobu-ro Suwon 16419 Republic of Korea School of Material Science and Engineering Key Laboratory of Green Chemical Engineering Process of Ministry of Education Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education Wuhan Institute of Technology Wuhan 430205 China

A meticulous design of the local environment at the interface between active species and the support, aimed at optimizing the adsorption of H 2 O molecules and BH 4 ⁻ anion, offers an ideal strategy for enhancing hydrogen generation via NaBH 4 hydrolysis through dual activation pathways. Theoretical predictions based on d-band center analysis and electron transfer calculations suggest that introducing -OH functional groups induce charge redistribution, enhancing charge concentration on alk-Ti 3 C 2 and facilitating the adsorption and activation of dual active species, H 2 O molecules and BH 4 ⁻ anion. Inspired by these predictions, the optimized alk-Ti 3 C 2 /RuO x catalyst demonstrates the highest catalytic activity, achieving a hydrogen generation rate (HGR) of 9468 mL min −1 g cat. −1 . Both experimental data and theoretical analyses confirm that the -OH functional groups promote charge enrichment on alk-Ti 3 C 2 , optimizing the adsorption of H 2 O molecules and BH 4 ⁻ anion, and reducing the dissociation energy barrier of the *OH-H-TS intermediate. This dual activation pathways mechanism lowers the activation energy for NaBH 4 hydrolysis, significantly enhancing the HGR performance. These findings, guided by theoretical insights, establish alk-Ti 3 C 2 /RuO x as an efficient catalyst for NaBH 4 hydrolysis and provide a strong foundation for future hydrogen generation catalyst designs.

关键词： Alk-Ti 3 C 2 /RuO x NaBH 4 hydrolysis Dual activation pathways Theoretical calculation Catalytic mechanism

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Unveiling the geometric site dependent activity of spinel Co_(3)O_(4)for electrocatalytic chlorine evolution reaction

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Journal of Energy Chemistry 2024年第5期92卷 95-103页

作者： Linke Cai Yao Liu Jingfang Zhang Qiqi Jia Jiacheng Guan Hongwei Sun Yu Yu Yi Huang Key Laboratory of Pesticide&Chemical Biology of Ministry of Education Engineering Research Center of Photoenergy Utilization for Pollution Control and Carbon Reduction of Ministry of EducationCollege of ChemistryCentral China Normal UniversityWuhan 430079HubeiChina Key Laboratory of Green Chemical Engineering Process of Ministry of Education Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationHubei Key Laboratory of Novel Reactor and Green Chemical TechnologySchool of Chemical Engineering&PharmacyWuhan Institute of TechnologyWuhan 430205HubeiChina College of Materials Science and Engineering Fuzhou UniversityFuzhou 350108FujianChina School of Chemistry and Chemical Engineering Anhui UniversityHefei 230601AnhuiChina

Spinel cobalt oxide(Co_(3)O_(4)),consisting of tetrahedral Co^(2+)(CoTd)and octahedral Co^(3+)(CoOh),is considered as promising earth-abundant electrocatalyst for chlorine evolution reaction(CER).Identifying the catalytic contribution of geometric Co site in the electrocatalytic CER plays a pivotal role to precisely modulate electronic configuration of active Co sites to boost ***,combining density functional theory calculations and experiment results assisted with operando analysis,we found that the Co_(Oh) site acts as the main active site for CER in spinel Co_(3)O_(4),which shows better Cl^(-)adsorption and more moderate intermediate adsorption toward CER than CoTd site,and does not undergo redox transition under CER condition at applied *** by above findings,the oxygen vacancies were further introduced into the Co_(3)O_(4) to precisely manipulate the electronic configuration of Co_(Oh) to boost Cl^(-)adsorption and optimize the reaction path of CER and thus to enhance the intrinsic CER activity *** work figures out the importance of geometric configuration dependent CER activity,shedding light on the rational design of advanced electrocatalysts from geometric configuration optimization at the atomic level.

关键词： Chlorine evolution reaction Geometry effects Active chlorine Electronic configuration optimization Spinel oxides

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Modeling and optimization for ethylene cracking furnace systems scheduling with consideration of changing feedstock

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Huagong Xuebao/CIESC Journal 2013年第12期64卷 4304-4312页

作者： Shang, Baopeng Du, Wenli Jin, Yangkun Qian, Feng Key Laboratory of Advanced Control and Optimization for Chemical Processes Ministry of Education East China University of Science and Technology Shanghai 200237 China

An ethylene plant employs multiple cracking furnaces in parallel to convert various hydrocarbon feedstocks to smaller hydrocarbon molecules. The continuous operational performance of cracking furnaces gradually decays because of coke formation in the reaction coils, which requires each furnace to be periodically shut down for decoking. Given multiple feeds and different cracking furnaces as well as various product prices and manufacturing costs, the operational scheduling for the entire furnace system should be optimized to achieve the best economic performance. In this paper, a new MINLP(mixed-integer nonlinear programming) model is developed to obtain cyclic scheduling strategies for cracking furnace systems. Compared to previous studies, the new model has more capabilities to address operation profitability of multiple feeds cracked in multiple furnaces. Meanwhile, solving the problem of the choice for the right time of changing feedstock in the process of cracking furnace, case studies demonstrate the efficacy of the developed methodology. © All Rights Reserved.

关键词： Feedstocks

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A novel hybrid particle swarm optimization algorithm merging crossover mutation and chaos

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Huagong Xuebao/CIESC Journal 2010年第11期61卷 2861-2867页

作者： Liu, Zhao Qi, Rongbin Qian, Feng Key Laboratory of Advanced Control and Optimization for Chemical Processes Ministry of Education East China University of Science and Technology Shanghai 200237 China

To solve the premature convergence problem of particle swarm optimization(PSO) in dealing with complex high dimensional function optimization, a novel hybrid particle swarm optimization algorithm merging crossover mutation and chaos(CMCPSO) was proposed. The main approaches included using chaos strategy to initiate positions and velocities of all particles in the design space, introducing crossover operation in each iteration to increase the diversity of particles, breaching the restrictions of local optimization points with a new chaotic disturbance mechanism and mutation operation during the later computation period. Four standard test functions were selected to have a simulation study on the proposed algorithm. The results showed that CMCPSO had a fast convergence rate and effective global optimization ability. © All Rights Reserved.

关键词： Merging

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Chaotic particle swarm optimization algorithm with harmony search for industrial applications

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Qinghua Daxue Xuebao/Journal of Tsinghua University 2012年第3期52卷 325-330页

作者： Du, Wenli Zhang, Hailong Qian, Feng Key Laboratory of Advanced Control and Optimization for Chemical Processes of Ministry of Education East China University of Science and Technology Shanghai 200237 China

Particle swarm optimization methods for optimization problems tend to search premature solutions. This paper presents an improved particle swarm optimization algorithm merging chaotic and harmony searches. The chaos particle swarm optimization method is stable, robust and adaptable. The harmony search algorithm is a meta heuristic algorithm for simulating band tuning to obtain an optimal harmonized process with a global search. Results for four standard test functions show that this chaos particle swarm optimization algorithm with a harmony search (CPSO-HS) can jump out of local optimums with fast convergence and good stability. This algorithm has been successfully applied to parameter estimates for a heavy oil thermal cracking model.

关键词： Particle swarm optimization (PSO)

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Opportunities and Challenges of Artificial Intelligence for Green Manufacturing in the process Industry

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Engineering 2019年第6期5卷 995-1002页

作者： Shuai Mao Bing Wang Yang Tang Feng Qian Key Laboratory of Advanced Control and Optimization for Chemical Processes Ministry of EducationEast China University of Science and TechnologyShanghai 200237China

Smart manufacturing is critical in improving the quality of the process industry. In smart manufacturing, there is a trend to incorporate different kinds of new-generation information technologies into process- safety analysis. At present, green manufacturing is facing major obstacles related to safety management, due to the usage of large amounts of hazardous chemicals, resulting in spatial inhomogeneity of chemical industrial processes and increasingly stringent safety and environmental regulations. Emerging informa- tion technologies such as arti cial intelligence (AI) are quite promising as a means of overcoming these dif culties. Based on state-of-the-art AI methods and the complex safety relations in the process industry, we identify and discuss several technical challenges associated with process safety: ① knowledge acquisition with scarce labels for process safety;② knowledge-based reasoning for process safety;③ accurate fusion of heterogeneous data from various sources;and ④ effective learning for dynamic risk assessment and aided decision-making. Current and future works are also discussed in this context.

关键词： process industry Smart manufacturing Green manufacturing Artificial intelligence

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DE based economic control chart design and application for a typical petrochemical process

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Frontiers of Engineering Management 2017年第3期4卷 348-356页

作者： Zhi LI Feng QIAN Wenli DU Weimin ZHONG Key Laboratory of Advanced Control and Optimization for Chemical Processes Ministry of Education East China University of Science and Technology

Petrochemical industry plays an important role in the development of the national economy. Purified terephthalic acid(PTA) is one of the most important intermediate raw materials in the petrochemical and chemical fiber industries. PTA production has two parts:p-xylene(PX) oxidation process and crude terephthalic acid(CTA) hydropurification process. The CTA hydropurification process is used to reduce impurities, such as 4-carboxybenzaldehyde, which is produced by a side reaction in the PX oxidation process and is harmful to the polyester industry. From the safety and economic viewpoints, monitoring this process is necessary. Four main faults of this process are analyzed in this study. The common process monitoring methods always use T^2 and SPE statistic as control limits. However, the traditional methods do not fully consider the economic viewpoint. In this study, a new economic control chart design method based on the differential evolution(DE) algorithm is developed. The DE algorithm transforms the economic control chart design problem to an optimization problem and is an excellent solution to such problem. Case studies of the main faults of the hydropurification process indicate that the proposed method can achieve minimum profit *** method is useful in economic control chart design and can provide guidance for the petrochemical industry.

关键词： petrochemical PTA economic control chart design process monitoring DE algorithm

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Differential evolution inspired clone immune multi-objective optimization algorithm

Differential evolution inspired clone immune multi-objective...

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International Conference on Electrical and control Engineering, ICECE 2010

作者： Xu, Bin Wang, Honggang Qi, Rongbin Qian, Feng Key Laboratory of Advanced Control and Optimization for Chemical Processes Ministry of Education School of Information Science and Technology East China University of Science and Technology NO 130 Meilong Road 200237 Shanghai China

ISBN: (纸本)9780769540313

This paper proposes a novel multi-objective optimization algorithm: differential evolution inspired clone immune multi-objective optimization algorithm (DECIMO). The novel algorithm uses a space-filling experimental design named symmetric Latin hypercube design (SLHD) to initialize the population which can obviously improve the uniformity of the individual distribution. A permutation of population individual indexes is generated and then a neighborhood for each population individual is defined according to the permutation. A differential evolution inspired neighborhood recombination operator, which based on the neighbors of each population member, is proposed to balance the exploration and exploitation abilities of the algorithm with no compromise of efficiency. The DE inspired operator is then invoked into the clone immune algorithm (CIA) to solve multi-objective problems (MOPs). We compare the proposed algorithm with NSGA2 and SPEA2 by executing it to 5 famous test functions. The results show that the proposed algorithm can fast converge to the global Pareto front and also can sustain a very uniform distribution. It is a potential algorithm for solving MOPs. © 2010 IEEE.

关键词： Multiobjective optimization

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Soft-sensing of turbine steam flow based on CQGAPSO

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Huagong Xuebao/CIESC Journal 2010年第11期61卷 2855-2860页

作者： Tang, Qifeng Zhao, Liang Qi, Rongbin Qian, Feng Key Laboratory of Advanced Control and Optimization for Chemical Processes Ministry of Education East China University of Science and Technology Shanghai 200237 China

Turbine steam flow is an important parameter for analyzing turbine operating efficiency. In order to solve such problems as lack of detection information, poor reliability of traditional measurement method, high cost and difficult installation of non-contact measurement method etc., a soft-sensing model based on the cooperative quantum genetic algorithm particle swarm optimization(CQGAPSO) and a well-defined part-connected neural network(NN) was proposed. It could eliminate some adverse effects of approximation ability caused by redundant structure of NN. The amplitude-based coding method and cooperation mechanism improved the learning efficiency, approximation precision and generalization of NN. The soft-sensing experimental results of turbine steam flow showed that the soft-sensing model of turbine steam flow could obtain higher prediction accuracy and greater robustness than the all-connection NN and other models. © All Rights Reserved.

关键词： Steam turbines

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Magnetic field-assisted microbial corrosion construction iron sulfides incorporated nickel-iron hydroxide towards efficient oxygen evolution

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Chinese Journal of Structural Chemistry 2024年第1期43卷 40-46页

作者： Xianzheng Zhang Yana Chen Zhiyong Ye Huilin Hu Ling Lei Feng You Junlong Yao Huan Yang Xueliang Jiang Hubei Key Laboratory of Plasma Chemistry and Advanced Materials School of Materials Science and EngineeringKey Laboratory of Green Chemical Engineering Process of Ministry of EducationWuhan Institute of TechnologyNo.206 Guanggu 1st RoadWuhan430205China

Nickel iron(hydroxyl)hydroxide with unique layered structure and controllable composition is widely regarded as typical oxygen evolution reaction(OER)***,developing top-down approaches to realize the facile preparation of transition metal hydroxide catalyst has received wide *** on the natural microorganism corrosion behavior,this work demonstrates the external magnetic field-assisted microbial corrosion strategy to construct advanced transition metal hydroxide OER catalyst,and the prepared biofilm electrode presents superior OER performance in the existence of magnetic field,which needs an overpotential of 287 mV at 100 mA cm^(-2).Experimental and theoretical calculations show the applied magnetic field can accelerate sulfate reducing bacteria(SRB)corrosion and chemical *** additional magnetic field can promote SRB corrosion to produce FeS,which can facilitate the optimization of O intermediate desorption from the NiOOH catalyst during OER process,reducing the reaction energy barrier for O→*** synergistic effect between the nickel-iron oxyhydroxides originated from the accelerated chemical corrosion and FeS produced from the accelerated SRB corrosion interprets the improved OER *** work explores the influence of magnetic field on the construction of advanced OER materials,which can provide an effective magnetic field-assisted corrosion engineering strategy,and promote the development of multidisciplinary fields of physics,biology,and emerging energy conversion technologies.

关键词： Oxygen evolution Electrocatalyst Microorganism corrosion Magnetic field Oxyhydroxide

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