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Development of gradient boosting-assisted machine learning data-driven model for free chlorine residual prediction

Frontiers of environmental Science & engineering 2024年第2期18卷 35-46页

作者： Wiley Helm Shifa Zhong Elliot Reid Thomas Igou Yongsheng Chen school of Civil and environmental engineering Georgia Institute of TechnologyAtlantaGA 30332USA school of Ecological and environmental Sciences East China Normal UniversityShanghai 200241China

Chlorine-based disinfection is ubiquitous in conventional drinking water treatment (DWT) and serves to mitigate threats of acute microbial disease caused by pathogens that may be present in source water. An important index of disinfection efficiency is the free chlorine residual (FCR), a regulated disinfection parameter in the US that indirectly measures disinfectant power for prevention of microbial recontamination during DWT and distribution. This work demonstrates how machine learning (ML) can be implemented to improve FCR forecasting when supplied with water quality data from a real, full-scale chlorine disinfection system in Georgia, USA. More precisely, a gradient-boosting ML method (CatBoost) was developed from a full year of DWT plant-generated chlorine disinfection data, including water quality parameters (e.g., temperature, turbidity, pH) and operational process data (e.g., flowrates), to predict FCR. Four gradient-boosting models were implemented, with the highest performance achieving a coefficient of determination, R2, of 0.937. Values that provide explanations using Shapley’s additive method were used to interpret the model’s results, uncovering that standard DWT operating parameters, although non-intuitive and theoretically non-causal, vastly improved prediction performance. These results provide a base case for data-driven DWT disinfection supervision and suggest process monitoring methods to provide better information to plant operators for implementation of safe chlorine dosing to maintain optimum FCR.

关键词： Machine learning Data-driven modeling Drinking water treatment Disinfection Chlorination

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Graphdiyne(C_(n)H_(2n-2))as an"electron transfer bridge"boosting photocatalytic hydrogen evolution over Zn_(0.5)Co_(0.5)S/MoS_(2)S-scheme heterojunction

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Rare Metals 2024年第5期43卷 1999-2014页

作者： Mei Li Jing-Zhi Wang Zhi-Liang Jin school of Chemistry and chemical engineering North Minzu UniversityYinchuan 750021China school of Chemistry and chemical engineering Ningxia Key Laboratory of Solar Chemical Conversion TechnologyKey Laboratory for Chemical Engineering and TechnologyState Ethnic Affairs CommissionNorth Minzu UniversityYinchuan 750021China

In the process of photocatalytic water cracking,the migration rate and utilization rate of photogenerated charges determine the hydrogen evolution performance of the *** this paper,a carbon isotope superconducting material graphdiyne(GDY)is prepared by mechanical ball milling and introduced into the S-scheme heterojunction Zn_(0.5)Co_(0.5)S/MoS_(2)inorganic *** terms of hydrogen evolution kinetics,GDY acts as an electron bridge,not only accelerating the migration of photogenerated carriers but also improving the utilization of photogenerated ***,the large twodimensional layer provides more loading and anchoring points for Zn_(0.5)Co_(0.5)S/MoS_(2),which increases the number of active *** ternary composite catalyst 20%GDY/Zn_(0.5)Co_(0.5)S/MoS_(2)(20-GCSM)generates 69.94μmol of hydrogen(5 h)in triethanolamine *** is 2.97 and1.80 times higher than Zn_(0.5)Co_(0.5)S and Zn_(0.5)Co_(0.5)S/MoS_(2),*** the cyclic experiment,it still has stable hydrogen evolution performance after standing for24 h(under dark conditions).In addition,the potential mechanism of photocatalytic hydrogen evolution is demonstrated through in-situ X-ray photoelectron *** work provides a reference for further research in the field of introducing carbon materials into photocatalytic systems and improving the utilization of photogenerated charges.

关键词： Graphdiyne S-scheme heterojunction Electron transfer bridge Hydrogen production

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CO_(2) hydrogenation to methanol over the copper promoted In_(2)O_(3) catalyst

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Journal of Energy Chemistry 2024年第6期93卷 135-145,I0004页

作者： Rui Zou Chenyang Shen Kaihang Sun Xinbin Ma Zhuoshi Li Maoshuai Li Chang-Jun Liu school of chemical engineering and Technology Tianjin UniversityTianjin 300350China Collaborative Innovation Center of chemical Science&engineering Tianjin UniversityTianjin 300072China

The metal promoted In_(2)O_(3) catalysts for CO_(2) hydrogenation to methanol have attracted wide attention because of their high activity with high methanol ***,there was still no experimental confirmation if copper could be a good promoter for In_(2)O_(3).Herein,the Cu promoted In_(2)O_(3) catalyst was prepared using a deposition-precipitation *** prepared Cu/In_(2)O_(3) catalyst shows significantly higher CO_(2) conversion and space time yield(STY)of methanol,compared to the un-promoted In_(2)O_(3) *** loading of Cu facilitates the activation of both H_(2) and CO_(2) with the interface between the Cu cluster and defective In_(2)O_(3) as the active *** Cu/In_(2)O_(3) catalyst takes the CO hydrogenation pathway for methanol synthesis from CO_(2) *** exhibits a unique size effect on the CO *** temperatures below 250℃,CO adsorption on Cu/In_(2)O_(3) is stronger than that on In_(2)O_(3),causing higher methanol *** increasing temperatu res,the Cu catalyst aggregates,which leads to the formation of weak CO adsorption site and causes a decrease in the methanol *** with other metal promoted In_(2)O_(3) catalysts,it can be concluded that the catalyst with stronger CO adsorption possesses higher methanol selectivity.

关键词： CO_(2)hydrogenation Methanol Cu In_(2)O_(3) CO Selectivity DFT

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Deactivation mechanisms and anti-deactivation strategies of molecular sieve catalysts for NO_(x)reduction

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Chinese chemical Letters 2024年第3期35卷 8-18页

作者： Fuli Wang Penglu Wang Jin Zhang Dengchao Peng Mengmeng Wei Dengsong Zhang school of environmental and chemical engineering State Key Laboratory of Advanced Special SteelInternational Joint Laboratory of Catalytic ChemistryCollege of SciencesShanghai UniversityShanghai 200444China

Molecular sieve catalysts,owing to their unique chemical properties,are widely used as catalysts among various catalytic *** Br?nsted acid sites in molecular sieve catalysts usually enable active components to disperse well on the catalyst surface,and help to adsorb a large number of gas molecules to achieve maximum catalytic ***,a variety of molecular sieve catalysts have been developed and used in the selective catalytic reduction of NO_(x)by NH_(3)(NH_(3)-SCR).For example,Cu molecular sieve catalysts such as Cu-SSZ-13 and Cu-SAPO-34 with wide temperature windows and stable structure are considered and applied as commercial catalysts for NO_(x)removal in diesel vehicles for a long *** molecular sieve catalysts possess many advantages,they still cannot avoid the serious deactivation caused by various factors in practical *** this review,reasons leading to the deactivation of molecular sieve catalysts for NO_(x)reduction in actual working conditions were *** deactivation mechanisms of molecular sieve catalysts for NO_(x)reduction were analyzed and the corresponding anti-deactivation strategies were ***,challenges and prospects of molecular sieve catalysts for NO_(x)reduction were also proposed.

关键词： environmental catalysis NO_(x) reduction Molecular sieve catalysts Deactivation mechanism Anti-deactivation

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Morphology-dependent activation of hydrogen peroxide with Cu_(2)O for tetracycline hydrochloride degradation in bicarbonate aqueous solution

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Journal of environmental Sciences 2024年第3期137卷 567-579页

作者： Xiuying Liu Qianna Xia Jiao Zhou Bowen Li Shuaiqi Zhao Long Chen Aimal Khan Xiaoxia Li Aihua Xu school of Chemistry and chemical engineering Wuhan Textile UniversityWuhan 430200China Hubei Key Laboratory of Biomass Fibers and Eco-Dyeing and Finishing Wuhan Textile UniversityWuhan 430200China school of environmental Science and engineering Huazhong University of Science and TechnologyWuhan 430074China

The design of efficient heterogeneous catalysts in bicarbonate-activated hydrogen peroxide systems(BAP)is a hot topic in wastewater *** this work,Cu_(2)O nanoparticles with different morphologies including cubic shape(c-Cu_(2)O),octahedron shape(o-Cu_(2)O)and spherical shape(s-Cu_(2)O),were applied in BAP for the first time to degrade tetracycline hydrochloride(TC).Compared with Cu^(2+)ions and CuO,TC degradation was boosted in the presence of Cu_(2)O in the BAP system,with the degradation rate following the order c-Cu_(2)O>o-Cu_(2)O>s-Cu_(2)*** morphology-dependent effects could be linearly correlated with the ratio of surface oxygen species(O_S),but not with the surface area or Cu(Ⅰ)*** c-Cu_(2)O catalyst with exposure of(100)facets contained 76.6%O_Sas the active site for H_(2)O_(2)adsorption and activation,while the value was much lower for o-Cu_(2)O and s-Cu_(2)O with dominant(111)*** presence of HCO_(3)-enhanced the interactions among Cu_(2)O,H_(2)O_(2)and TC,leading to facile oxidation of Cu(Ⅰ)to Cu(Ⅱ)by H_(2)O_(2),and the formation of various reactive species such as hydroxyl radicals and Cu(Ⅲ)contributed to TC *** work provides a new method for enhancing H_(2)O_(2)activation with heterogeneous catalysts by crystal facet engineering.

关键词： Hydrogen peroxide Bicarbonate Cu_(2)O Morphology-dependent effects

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Transient synthesis of carbon-supported high-entropy alloy sulfide nanoparticles via flash Joule heating for efficient electrocatalytic hydrogen evolution

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Nano Research 2024年第4期17卷 3379-3389页

作者： Yuntian Liao Rongtao Zhu Wenjun Zhang Haiyang Zhu Yang Sun Jiale Chen Zhenhua Dong Ronghuan Lv school of chemical engineering and Technology China University of Mining and TechnologyXuzhou 221116China

High entropy alloys(HEA)are frequently employed as catalysts in electrocatalytic hydrogen ***,the traditional high entropy alloy synthesis methods are time-consuming,energy-intensive,and environmentally polluting,which limits their application in the hydrogen evolution reaction(HER).This study leveraged the capabilities of flash Joule heating(FJH)to synthesize carbon-supported high-entropy alloy sulfide nanoparticles(CC-S-HEA)on carbon cloth(CC)with good self-standing properties within 300 *** carbon thermal shock generated by the Joule heating could pyrolyze the sulfur source into gas,resulting in numerous pore structures and defects on CC,forming an S-doped carbon substrate(CC-S).Then the S atoms were used to stably anchor the metal atoms on CC-S to form high-density uniformly dispersed HEA *** electrochemical test results demonstrated that CC-S-HEA prepared at 60 V flash voltage had HER performance comparable to Pt/*** density functional theory(DFT)calculation indicated that the S atoms on CC-S accelerated the electron transfer between the carbon substrate and HEA ***,the unique electronic structure of CC-S-HEA was beneficial to H*adsorption and promoted catalytic *** simplicity and versatility of FJH synthesis are of great significance for optimizing the synthesis of HEA and improving the quality of HEA products,which provides a broad application prospect for the synthesis of nanocatalysts with efficient HER performance.

关键词： high entropy alloy flash Joule heating carbon thermal shock hydrogen evolution reaction density functional theory

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Enhanced bifunctional oxygen electrochemical catalytic performance using La-doped CoFe_(2)O_(4)spinel supported by 3D-G for Zn-air batteries

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Journal of Energy Chemistry 2024年第7期94卷 778-788页

作者： Yinggang Sun Tingwei Zhang Peng Sun Jigang Wang Wenjie Duan Yanqiong Zhuang Likai Wang Zhongfang Li school of Chemistry and chemical engineering Shandong University of TechnologyZibo 255049ShandongChina

The preparation of bifunctional catalysts for oxygen reduction(ORR)and oxygen evolution(OER)is crucial for Zn-air ***,we report a La doped CoFe_(2)O_(4) spinel catalyst supported on threedimensional graphene(3D-G),where La can facilitate electron transfer from Co to Fe,leading to increased electron cloud density in Fe and improved catalytic *** redshift of the G peak in the Raman spectra indicates the interaction between theπbond of 3D-G and d orbitals in La_(0.2)CoFe_(1.8)O_(4).La_(0.2)CoFe_(1.8)/3D-G exhibits superior ORR performance(E_(1/2)=0.86 V ***)and OER performance(E_(j=10)=1.55 V ***)to CoFe_(2)O_(4)/3D-G(E_(1/2)=0.831 V ***,E_(j=10)=1.603 V ***).Furthermore,it demonstrates excellent bifunctional oxygen catalytic performance while maintaining high power density and stability in liquid zinc-air batteries(ZABs)and flexible ZABs(F-ZABs).This work presents a viable strategy for utilizing rare earth element doped spinels to enhance oxygen catalyst and ZABs performance.

关键词： Zn-air batteries Electrocatalysts La_(0.2)CoFe_(1.8)/3D-G Electron pump Bifunctional oxygen catalytic performance

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Optimal synthesis of heat-integrated distillation configurations using the two-column superstructure

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Chinese Journal of chemical engineering 2024年第2期66卷 238-249页

作者： Xiaodong Zhang Lu Jin Jinsheng Sun school of chemical engineering and Technology Tianjin UniversityTianjin 300072China

In the realm of the synthesis of heat-integrated distillation configurations,the conventional approach for exploring more heat integration possibilities typically entails the splitting of a single column into a twocolumn ***,this approach frequently necessitates tedious enumeration procedures,resulting in a considerable computational *** surmount this formidable challenge,the present study introduces an innovative remedy:The proposition of a superstructure that encompasses both single-column and multiple two-column ***,a simultaneous optimization algorithm is applied to optimize both the process parameters and heat integration structures of the twocolumn *** effectiveness of this approach is demonstrated through a case study focusing on industrial organosilicon *** results underscore that the superstructure methodology not only substantially mitigates computational time compared to exhaustive enumeration but also furnishes solutions that exhibit comparable performance.

关键词： Superstructure Process synthesis Heat integration Simulation-based optimization Industrial organosilicon separation

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Carbon dots confined nanosheets assembled NiCO_(2)S_(4)@CDs cross-stacked architecture for enhanced sodium ion storage

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Chinese chemical Letters 2024年第7期35卷 508-513页

作者： Binyang Qin Mengqi Wang Shimei Wu Yining Li Chilin Liu Yufei Zhang Haosen Fan school of Chemistry and chemical engineering Guangzhou UniversityGuangzhou 510006China

Na^(+)batteries(SIBs)have been emerging as the most promising candidate for the next generation of secondary ***,the development of high-performance and cost-effective anode materials is urgently needed for the large-scale applications of *** this study,carbon dots confined bimetallic sulfide(NiCO_(2)S_(4))architecture(NiCO_(2)S_(4)@CDs)was proposed and synthesized from assembling nanosheets into cross-stacked superstructure and the subsequent confinement of carbon *** novel decussated structure assembly from nanosheets is greatly beneficial to the structure stability of electrode material during the successive charge/discharge ***,the CDs based carbon conductive network can enhance the electrical conductivity for facilitating the easy transport of electron/Na^(+).Benefitting from these advantages,NiCO_(2)S_(4)@CDs exhibits high-rate performance and an ultralong cycling life in ***,the specific capacity of NiCO_(2)S_(4)@CDs can reach the discharge specific capacity as high as 568.9 mAh/g at 0.5 A/g,which can also maintain 302.7 m Ah/g after 750 cycles at 5.0 A/***,ex-situ characterization techniques such as ex-situ XRD and ex-situ XPS were employed to further explore the sodium storage mechanism of the NiCO_(2)S_(4)@CDs anode.

关键词： Carbon dots Sodium ion batteries NiCo_(2)S_(4)@CDs Cross-stacked architecture Ex-situ XRD and XPS

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The energy-free purification of trace thallium(I)-contaminated potable water using a high-selective filter paper with multi-layered Prussian blue decoration

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Frontiers of chemical Science and engineering 2024年第2期18卷 1-12页

作者： Jiangyan Lu Zhu Xiong Yuhang Cheng Qingwu Long Kaige Dong Hongguo Zhang Dinggui Luo Li Yu Wei Zhang Gaosheng Zhang Key Laboratory for Water Quality and Conservation of the Pearl River Delta(Ministry of Education) School of Environmental Science and EngineeringGuangzhou UniversityGuangzhou 510006China College of Light chemical Industry and Materials engineering Shunde PolytechnicFoshan 528333China

Thallium is a highly toxic metal,and trace amount of thallium(I)(Tl+)in potable water could cause a severe water crisis,which arouses the exploitation of highly-effective technology for purification of Tl+contaminated *** report proposes the multi-layered Prussian blue(PB)-decorated composite membranes(PBx@PDA/PEI-FP)based on the aminated filter papers for Tl+*** characterization by Fourier transform infrared spectrometer-attenuated total reflectance,scanning electron microscope,thermogravimetric analysis,X-ray photoelectron spectroscopy and X-ray diffraction were performed to confirm the in situ growth of cubic PB crystals on filter paper membrane surfaces via the aminated layers,and the successful fabrication of multi-layered PB overcoats via the increasing of aminated *** effect of PB layers on Tl+removal by PBx@PDA/PEI-FP from simulated drinking water was evaluated as well as the influence of different experimental conditions.A trade-off between PB decoration layer number and PB distribution sizes is existed in Tl+uptake by PBx@PDA/*** double-layered PB2@PDA/PEI-FP membrane showed the maximum sorption capacity,but its Tl+uptake performance was weakened by the acid,coexisting ions(K+and Na+)and powerful operation pressure,during filtrating a large volume of low-concentrated Tl+-containing ***,the negative effect of coexisting ions on the Tl+uptake could be effectively eliminated in weak alkaline water,and the Tl+removal was increased up to 100%without any pressure driving for PB2@PDA/PEI-FP *** importantly,PB2@PDA/PEI-FP displayed the high-efficiency and high-selectivity in purifying the Tl+-spiked Pearl River water,in which the residual Tl+in filtrate was less than 2μg·L^(–1) to meet the drinking water standard of United States environmental Protection *** work provides a feasible avenue to safeguard the drinking water in remote and underdeveloped area via the energy-free operation.

关键词： membrane adsorption Prussian blue energy-free filtration potable water trace thallium(I)

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