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Optimizing electronic structure through point defect engineering for enhanced electrocatalytic energy conversion

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Green energy & environment 2025年第1期10卷 109-131页

作者： Wei Ma Jiahao Yao Fang Xie Xinqi Wang Hao Wan Xiangjian Shen Lili Zhang Menggai Jiao Zhen Zhou Interdisciplinary Research Center for sustainable energy Science and Engineering(IRC4SE2) School of Chemical EngineeringZhengzhou UniversityHenan450001China

Point defect engineering endows catalysts with novel physical and chemical properties,elevating their electrocatalytic *** introduction of defects emerges as a promising strategy,effectively modifying the electronic structure of active *** optimization influences the adsorption energy of intermediates,thereby mitigating reaction energy barriers,altering paths,enhancing selectivity,and ultimately improving the catalytic efficiency of *** elucidate the impact of defects on the electrocatalytic process,we comprehensively outline the roles of various point defects,their synthetic methodologies,and characterization ***,we consolidate insights into the relationship between point defects and catalytic activity for hydrogen/oxygen evolution and CO_(2)/O_(2)/N_(2) reduction reactions by integrating mechanisms from diverse *** underscores the pivotal role of point defects in enhancing catalytic *** last,the principal challenges and prospects associated with point defects in current electrocatalysts are proposed,emphasizing their role in advancing the efficiency of electrochemical energy storage and conversion materials.

关键词： Point defect engineering Doping Vacancy Electrocatalysis Electronic structure

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Structural engineering of high-entropy alloys for advanced electrocatalytic reactions

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Tungsten 2025年第1期7卷 1-31页

作者： Qiao Xie Ying-Jie Yu Hai-Jun Zhang Ya-Ping Deng Wen Lei The State Key Laboratory of Refractories and Metallurgy Wuhan University of Science and Technology Department of Chemical Engineering Waterloo Institute for Sustainable Energy Waterloo Institute for Nanotechnology University of Waterloo

High-entropy alloys(HEAs) have emerged as promising candidates to replace traditional precious metal catalysts,owing to their unique chemical and physical *** review commences by revisiting the fundamental concepts of HEAs,including their synthesis methods and structural control strategies in *** underscores the critical role of meticulously manipulating both macroscopic and microscopic structures of the HEAs to optimize their catalytic performance.A deep understanding of the structure-activity relationship in HEAs across various configurations is pivotal in developing more effective *** review methodically encapsulates the research progress of structural control strategies for HEAs in achieving efficient energy conversion,with the aim of gaining a better understanding of the relationship between structure and *** review concludes by summarizing the current achievements and challenges,and suggestions for potential future directions of HEAs in the fields of energy conversion and environmental purification.

关键词： Electrocatalytic energy conversion High-entropy alloys Structural modulation

Interfacial Pt-N coordination for promoting oxygen reduction reaction

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Chinese Chemical Letters 2025年第2期36卷 509-513页

作者： Jialin Cai Yizhe Chen Ruiwen Zhang Cheng Yuan Zeyu Jin Yongting Chen Shiming Zhang Jiujun Zhang Institute for sustainable energy/College of Sciences Shanghai University School of Chemistry and Chemical Engineering Key Laboratory of Hubei Province for Coal Conversion and New Carbon Materials Wuhan University of Science and Technology

Nitrogen-doping of carbon support（N-C） for platinum（Pt） nanoparticles to form Pt/N-C catalyst represents an effective strategy to promote the electrocatalysis of cathodic oxygen reduction reaction（ORR）in proton exchange membrane fuel cells. For fundamental understanding, clearly identifying the metalsupport effect on enhancement mechanisms of ORR electrocatalysis is definitely needed. In this work,the impact of Pt-support interaction via interfacial Pt-N coordination on electrocatalytic ORR activity and stability in Pt/N-C catalyst is deeply studied through structural/compositional characterizations,electrochemical measurements and theoretical DFT-calculations/AIMD-simulations. The resulting Pt/N-C catalyst exhibits a superior electrocatalytic performance compared to the commercial Pt/C catalyst in both half-cell and H2-O2fuel cell. Experimental and theoretical results reveal that the interfacial Pt-N coordination enables electron transfer from N-C support to Pt nanoparticles, which can weaken the adsorption strength of oxygen intermediates on Pt surface to improve ORR activity and induce the strong Pt-support interaction to enhance electrochemical stability.

关键词： N-doped carbon Oxygen reduction reaction Platinum Pt-N Theoretical calculations

Hydrogen energy Storage System:Review on Recent Progress

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energy Engineering 2025年第1期122卷 1-39页

作者： MilleniumWong Hadi Nabipour Afrouzi Research Centre for sustainable Technologies Faculty of EngineeringComputing and ScienceSwinburne University of TechnologyJalan Simpang TigaKuchingSarawak93350Malaysia College of Engineering Faculty of ComputingEngineering and the Built EnvironmentBirmingham City UniversityBirminghamWest MidlandsEnglandB47XGUK

A hydrogen energy storage system(HESS)is one of the many risingmodern green innovations,using excess energy to generate hydrogen and storing it for various *** that,there have been many discussions about commercializing HESS and improving it ***,the design and sizing process can be overwhelming to comprehend with various sources to examine,and understanding optimal design methodologies is crucial to optimize a HESS *** that,this review aims to collect and analyse a wide range of HESS studies to summarise recent *** different collections of studies are studied,one was sourced by the main author for preliminary readings,and another was obtained via *** findings from the Web of Science platform were also examined for amore comprehensive *** findings include the People’sRepublic of China has been active in HESS research,as most works and active organizations originate from this *** has been mainly researched to support power generation and balance load demands,with financial analysis being the common scope of *** is a common tool used for HESS design,modelling,and optimization as it can handle complex *** neural network(ANN)has the potential to be used to model the HESS,but additional review is required as a formof future *** a commercialization perspective,pressurized hydrogen tanks are ideal for hydrogen storage in a HESS,but other methods can be considered after additional research and *** this review,it can be implied that modelling works will be the way forward for HESS research,but extensive collaborations and additional review are ***,this review summarized various takeaways that future research works on HESS can use.

关键词： Hydrogen energy storage system VOSViewer design review sizing

Process synthesis for the separation of coal-to-ethanol products

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Chinese Journal of Chemical Engineering 2024年第5期69卷 263-278页

作者： Qingping Qu Daoyan Liu Hao Lyu Jinsheng Sun School of Chemical Engineering and Technology Tianjin UniversityTianjin 300072China sustainable energy and environment thrust The Hong Kong University of Science and Technology(Guangzhou)Nansha 511400China

The coal-to-ethanol process,as the clean coal utilization,faces challenges from the energy-intensive distillation that separates multi-component effluents for pure *** to at least eight columns,the synthesis of the ethanol distillation system is impracticable for exhaustive comparison and difficult for conventional superstructure-based optimization as rigorous models are *** work adopts a superstructure-based framework,which combines the strategy that adaptively selects branches of the state-equipment network and the parallel stochastic algorithm for process ***-performance computing significantly reduces time consumption,and the adaptive strategy substantially lowers the complexity of the superstructure ***,parallel computing,elite search,population redistribution,and retention strategies for irrelevant parameters are used to improve the optimization efficiency *** optimization terminates after 3000 generations,providing a flowsheet solution that applies two non-sharp splitting options in its distillation *** a result,the 59-dimension superstructure-based optimization was solved efficiently via a differential evolution algorithm,and a high-quality solution with a 28.34%lower total annual cost than the benchmark was ***,the solution of the superstructure-based optimization is comparable to that obtained by optimizing a single specific configuration one by *** indicates that the superstructure-based optimization that combines the adaptive strategy can be a promising approach to handling the process synthesis of large-scale and complex chemical processes.

关键词： Coal-to-ethanol Process synthesis Superstructure-based optimization Differential evolution algorithm Distillation

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Oxygen vacancies enriched Ir/WOx catalysts for the directly chem-catalytic conversion of cellulose to ethanol

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Tungsten 2025年第1期7卷 88-99页

作者： Yu-Jing Weng Zhao-Ying Ding Ying-Chao Li Yuan-Feng Wu Yuan-Yang Xu Rui Chen Xiao-Lei Zhao Hai-Yong Wang Da-Lei Zhang Yu-Long Zhang Henan Key Laboratory of Coal Green Conversion and International Joint Laboratory of Coal Clean Utilization College of Chemistry and Chemical Engineering Henan Polytechnic University Key Laboratory of Renewable energy Guangzhou Institute of Energy Conversion Chinese Academy of Sciences Liaoning Institute of energy Technology

Tungsten and its oxides are highly versatile catalysts with unique properties that hold great promise for a wide array of applications,including biological pathways and chemical *** chemo-catalysis of cellulose to ethanol presents a promising avenue for ethanol synthesis with the potential for enhanced efficiency compared to conventional methods,offering a sustainable and carbon-neutral alternative to existing petrochemical and biological ***,Ir/WOxcatalysts enriched with oxygen vacancies were meticulously prepared and demonstrated remarkable catalytic performance in converting cellulose to ethanol directly in the presence of tungstic *** catalyst achieved a high ethanol yield of 66.5%under optimal reaction conditions,approaching the theoretical yield limit of traditional ethanol *** results revealed the presence of oxygen defects,Bronsted/Lewis acidity,and Ir nanoclusters on the catalyst surface,working synergistically to facilitate the cascade catalysis of cellulose hydrolysis,sugar retro-aldol condensation reaction,and C2 intermediate hydrodeoxygenation to *** situ Fourier transform infrared spectrometer analysis confirmed the catalyst's ability to enhance the adsorption and activation of ethylene glycol for ethanol *** manipulating subtle structural features,this study offers a fresh perspective on tungsten group catalyst design and underscores the importance of synergistic effects among catalytic sites for the efficient production of ethanol from cellulose.

关键词： Cellulosic ethanol Chem-catalysis Hydrogenolysis Retro-aldol condensation Tungsten

Constructing Pr-doped CoOOH catalytic sites for efficient electrooxidation of 5-hydroxymethylfurfural

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Journal of energy Chemistry 2025年第1期100卷 234-244页

作者： Botao Fan Hao Zhang Bang Gu Feng Qiu Qiue Cao Wenhao Fang School of Chemical Science and Technology Yunnan UniversityKunming 650091YunnanChina National Center for International Research on Photoelectric and energy Materials School of Materials and EnergyYunnan UniversityKunming 650091YunnanChina

Electrocatalytic conversion of renewable biomass is emerging as a promising route for sustainable chemical production;hence it urgently calls for developing efficient electrocatalysts with low potentials and high current ***,a Pr-doped Co(OH)_(2)hexagonal sheet(Pr/Co=1/9,in mole)is synthesized by electrodeposition as highly performant catalyst for 5-hydroxymethylfurfural(HMF)oxidation reaction(HMFOR)to produce 2,5-furandicarboxylic acid(FDCA).This novel and low-cost catalyst possesses a rather low onset potential of 1.05 V(***)and requires only 1.10 V(***)to reach a current density of 10 mA cm^(-2)for HMFOR,significantly outperforming Co(OH)_(2)benchmark(i.e.,210 mV higher to reach10 m A cm^(-2)).The origin of Pr promotion effect as well as the evolution of CoOOH catalytic sites and HMFOR process has been deeply elucidated by physical characterizations,kinetic experiments,in situ electrochemical techniques,and theoretical *** unique Pr-ameliorated CoOOH active centers enable 100%conversion of HMF,99.6%selectivity of FDCA,and 99.7%Faraday efficiency,with a superior cycling durability toward *** can be one of the most outstanding results for Co-based HMFOR catalysts to date in the *** this work can help open up new horizons for constructing novel and efficient Co-based electrocatalysts by the utilization of lanthanide elements.

关键词： Biomass conversion Electrocatalysis 2,5-Furandicarboxylic acid Doped Co catalyst Co3+active sites Charge transfer rate

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Predicting Standardized Precipitation Evapotranspiration Index for Fada N’Gourma by 2050 Using CMPI-6 Outputs under SSPs Scenarios

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Journal of environmental Science and Engineering(A) 2025年第1期14卷 31-42页

作者： Tog-Noma Patricia Emma Bontogho Andrew Ireson Dominic Boateng-Gyambiby Abdullahi Dini High Institute of sustainable Development University Yembila Abdoulaye ToguyéniBP 54 Fada N’GourmaBurkina Faso Global Institute for Water Security School of Environment and SustainabilityUniversity of SaskatchewanSaskatoonCanada Department of Agricultural and Resource Economics University of Energy and Natural Resourcescity P.O.Box 214SunyaniGhana

Extreme weather events,such as floods and droughts,are expected to rise significantly worldwide as a result of climate *** future drought patterns is therefore a key approach for elaborating anticipatory water resources management responses to climate *** this paper,future meteorological drought conditions are investigated based on the SPEI(Standardised Precipitation Evapotranspiration Index).This study makes use of observed and projected *** simulated data were retrieved from the CMIP6(Coupled Model Intercomparison Project Phase 6)over the period 2025-2050,and the Delta change method was adopted to remove the bias in the *** SPEI at various scales has been estimated under four future scenarios(SSP1-2.6,SSP2-4.5,SSP3-7.0 and SSP5-8.5).The trend analysis of the projected SPEI was performed at p<0.05 using the MMK(Modified Mann-Kendall)test in order to detect the statistically significant trend of the drought against the null hypothesis of no *** show large variability in the magnitude of drought in the past and *** on SPEI at 24 months accumulation,the result shows that under SSP1-2.6,the basin will experience a wet period during the first decade(SPEI=0.60),the second decade will be dry(SPEI24=-0.43).The remaining years will be also dry(SPEI=-0.34).Under SSP2-4.5,SSP3-7.0 and SSP5-8.5 scenarios,the district will experience a wet period during the first two decades with SPEI ranging from 0.38 to *** wet period will be followed by a dry period under these scenarios ranging from-0.14 ***,under SSPs scenarios,two main periods characterized by a rainfall recovery spanning from followed by a moderately prolonged drought are identified within the study *** findings of this study may provide valuable information for developing proactive measures to reduce water insecurity in Fada N’Gourma through effective drought mitigation.

关键词： Climate change drought index CMPI-6 Fada N’Gourma SSP-scenarios.

Exfoliation of bulk 2H-MoS_(2)into bilayer 1T-phase nanosheets via ether-induced superlattices

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Nano Research 2024年第6期17卷 5705-5711页

作者： Xiuling Shi Dongmei Lin Zhuorui Xiao Yibo Weng Hanxiang Zhou Xiaoying Long Zhiyu Ding Fuyuan Liang Yan Huang Guohua Chen Kaikai Li Tong-Yi Zhang School of Materials Science and Engineering Harbin Institute of TechnologyShenzhen 518055China Department of Mechanical Engineering Research Institute for Smart EnergyThe Hong Kong Polytechnic UniversityHong KongChina School of energy and environment City University of Hong KongTat Chee AvenueKowloonHong KongChina The Hong Kong University of Science and Technology(Guangzhou) Guangzhou Municipal Key Laboratory of Materials InformaticsAdvanced Materials Thrust and Sustainable Energy and Environment ThrustNanshaGuangzhou 511400China

The exfoliation of bulk 2H-molybdenum disulfide(2H-MoS_(2))into few-layer nanosheets with 1T-phase and controlled layers represents a daunting challenge towards the device applications of MoS_(2).Conventional ion intercalation assisted exfoliation needs the use of hazardous n-butyllithium and/or elaborate control of the intercalation potential to avoid the decomposition of the MoS_(2).This work reports a facile strategy by intercalating Li ions electrochemically with ether-based electrolyte into the van der Waals(vdW)channels of MoS_(2),which successfully avoids the decomposition of MoS_(2)at low *** co-intercalation of Li+and the ether solvent into MoS_(2)makes a first-order phase transformation,forming a superlattice phase,which preserves the layered structure and hence enables the exfoliation of bulk 2H-MoS_(2)into bilayer nanosheets with *** with the pristine 2H-MoS_(2),the bilayer 1T-MoS_(2)nanosheets exhibit better electrocatalytic performance for the hydrogen evolution reaction(HER).This facile method should be easily extended to the exfoliation of various transition metal dichalcogenides(TMDs).

关键词： exfoliation of MoS_(2) phase transformations superlattices ether electrolyte hydrogen evolution reaction(HER)