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Green energy & Environment 2024年第10期9卷 1489-1496页

作者： Wenhao Jing Zihao Jiao Mengmeng Song Ya Liu Liejin Guo international research center for renewable energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Department of energy and power engineering Shandong University of Technology

Machine learning combined with density functional theory（DFT） enables rapid exploration of catalyst descriptors space such as adsorption energy, facilitating rapid and effective catalyst screening. However, there is still a lack of models for predicting adsorption energies on oxides,due to the complexity of elemental species and the ambiguous coordination environment. This work proposes an active learning workflow（Le NN） founded on local electronic transfer features（e） and the principle of coordinate rotation invariance. By accurately characterizing the electron transfer to adsorption site atoms and their surrounding geometric structures, Le NN mitigates abrupt feature changes due to different element types and clarifies coordination environments. As a result, it enables the prediction of *H adsorption energy on binary oxide surfaces with a mean absolute error（MAE） below 0.18 e V. Moreover, we incorporate local coverage（θl） and leverage neutral network ensemble to establish an active learning workflow, attaining a prediction MAE below 0.2 e V for 5419 multi-*H adsorption structures. These findings validate the universality and capability of the proposed features in predicting *H adsorption energy on binary oxide surfaces.

关键词： Machine learning Adsorption energy Binary oxide Electron transfer Active learning

Cascade utilization of full spectrum solar energy for achieving simultaneous hydrogen production and all-day thermoelectric conversion

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Journal of energy Chemistry 2024年第9期96卷 318-327页

作者： Tuo Zhang Liang Dong Baoyuan Wang Jingkuo Qu Xiaoyuan Ye Wengao Zeng Ze Gao Bin Zhu Ziying Zhang Xiangjiu Guan Liejin Guo international research center for renewable energy(IRCRE) State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina

Solar-driven photocatalytic water/seawater splitting holds great potential for green hydrogen ***,the practical application is hindered by the relatively low conversion efficiency resulting from the inadequate utilization of solar spectrum with significant waste in the form of ***,current equipment struggles to maintain all-day operation subjected to the lack of light during ***,a novel hybrid system integrating photothermal catalytic(PTC)reactor,thermoelectric generator(TEG),and phase change materials(PCM)was proposed and designed(named as PTC-TEG-PCM)to address these challenges and enable simultaneous overall seawater splitting and 24-hour power *** PTC system effectively maintains in an optimal temperature range to maximize photothermal-assisted photocatalytic hydrogen *** TEG component recycles the low-grade waste heat for power generation,complementing the shortcoming of photocatalytic conversion and achieving cascade utilization of full-spectrum solar ***,exceptional thermal storage capability of PCM allow for the conversion of released heat into electricity during nighttime,contributing significantly to the overall power output and enabling PTC-TEG-PCM to operate for more than 12 h under the actual *** to traditional PTC system,the overall energy conversion efficiency of the PTC-TEG-PCM system can be increased by∼500%,while maintaining the solar-to-hydrogen *** advancement of this novel system demonstrated that recycling waste heat from the PTC system and utilizing heat absorption/release capability of PCM for thermoelectric application are effective strategies to improve solar energy *** flexible parameter designing,PTC-TEG-PCM can be applied in various scenarios,offering high efficiency,stability,and sustainability.

关键词： Hybrid solar energy conversion system Photocatalytic overall seawatersplitting Thermoelectric power generation Phase change materials All-day operation

Crystalline carbon nitride with in-plane built-in electric field accelerates carrier separation for excellent photocatalytic hydrogen evolution

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Chinese Chemical Letters 2024年第4期35卷 160-165页

作者： Wengao Zeng Yuchen Dong Xiaoyuan Ye Ziying Zhang Tuo Zhang Xiangjiu Guan Liejin Guo international research center for renewable energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'an 710049China

Achieving a high carrier migration efficiency by constructing built-in electric field is one of the promising approaches for promoting photocatalytic activity. Herein, we have designed a donor-acceptor(D-A) crystalline carbon nitride(APMCN) with 4-amino-2,6-dihydroxypyrimidine(AP) as electron donor, in which the pyrimidine ring was well embedded in the heptazine ring via hydrogen-bonding effect during hydrothermal process. The APMCN shows superior charge-transfer due to giant built-in electric field(5.94times higher than pristine carbon nitride), thereby exhibiting excellent photocatalytic H_(2) evolution rate(1350 μmol/h) with a high AQY(62.8%) at 400 nm. Mechanistic analysis based on detailed experimental investigation together with theoretical analysis reveals that the excellent photocatalytic activity is attributed to the promoted charge separation by the giant internal electric field originated from the D–A structure.

关键词： Crystalline carbon nitride Built-in electric field Donor-acceptor structure Photocatalysis Hydrogen production

Solar fuel production through concentrating light irradiation

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Green energy & Environment 2024年第10期9卷 1550-1580页

作者： Yiwei Fu Yi Wang Jie Huang Kejian Lu Maochang Liu international research center for renewable energy State Key Laboratory of Multiphase Flow Xi'an Jiaotong University Suzhou Academy of Xi'an Jiaotong University

The climate crisis necessitates the development of non-fossil energy sources. Harnessing solar energy for fuel production shows promise and offers the potential to utilize existing energy infrastructure. However, solar fuel production is in its early stages of development, constrained by low conversion efficiency and challenges in scaling up production. Concentrated solar energy(CSE) technology has matured alongside the rapid growth of solar thermal power plants. This review provides an overview of current CSE methods and solar fuel production, analyzes their integration compatibility, and delves into the theoretical mechanisms by which CSE impacts solar energy conversion efficiency and product selectivity in the context of photo-electrochemistry, thermochemistry, and photo-thermal co-catalysis for solar fuel production. The review also summarizes approaches to studying the photoelectric and photothermal effects of CSE. Lastly, it explores emerging novel CSE technology methods in the field of solar fuel production.

关键词： Concentrated solar energy Solar fuel Photo-electrochemistry Thermochemistry Photo-thermal co-catalysis

Modulating redox transition kinetics by anion regulation in Ni-Fe-X(X=O,S,Se,N,and P)electrocatalyst for efficient water oxidation

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Nano research 2024年第6期17卷 4720-4728页

作者： Liting Wei Kaini Zhang Rui Zhao Lei Zhang Yan Zhang Suyi Yang Jinzhan Su international research center for renewable energy&state key laboratory of multiphase flow in power engineering Xi’an Jiaotong UniversityXi’an 710049China Department of Applied Chemistry Yuncheng UniversityYuncheng 044000China

NiFe-based electrocatalysts will experience dynamical surface reconstruction during oxygen evolution reaction(OER)process,and the derived metal(oxy)hydroxide hybrids on the surface have been considered as the actual active species for *** efforts have been dedicated to understanding the surface reconstruction,but there is rare research on recognizing the origin of improved performance derived from anion species of ***,the OER electrocatalytic characteristics were tuned with different anions in NiFe-based catalyst,using NiFe-based oxides/nitride/sulfide/selenides/phosphides(NiFeX,X=O,N,S,Se,and P)as the model *** combination of X-ray photoelectronic spectroscopy,electrochemical tests,operando spectroscopic characterizations,and density functional theory(DFT)calculations,reveals that anion with lower electronegativity in NiFe-based catalyst leads to higher conductivity and delayed valence transition of Ni sites,as well as optimized adsorption behavior towards oxygen intermediates,contributing to enhanced OER ***,NiFeP electrocatalyst demonstrates an ultralow overpotential of 265 mV at 20 mA·cm−2 for OER,as well as long-term *** work not only offers further insights into the effect of anionic electronegativity on the intrinsic OER electrocatalytic properties of NiFe-based electrocatalyst but also provides guide to design efficient non-noble metal-based electrocatalysts for water oxidation.

关键词： oxygen evolution reaction(OER) anion species electronegativity valence transition

Synergistic effect of oxygen species and vacancy for enhanced electrochemical CO_(2)conversion to formate on indium oxide

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eScience 2024年第3期4卷 134-141页

作者： Tengfei Ma Zihao Jiao Haoran Qiu Feng Wang Ya Liu Liejin Guo international research center for renewable energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'an 710049China

Indium-based oxides are promising electrocatalysts for producing formate via CO_(2)reduction reaction,in which*OCHO is considered the key ***,we identified that the*COOH pathway could be preferential to produce formate on In_(2)O_(3)of In/In_(2)O_(3)heterojunction due to the synergistic effect of oxygen species and ***,*CO_(2)and*COOH were observed on In_(2)O_(3)and related to formate production by in situ Raman *** theoretical calculations further demonstrated that the energy barrier of the*COOH formation on In_(2)O_(3)was decreased in the presence of oxygen vacancy,similar to or lower than that of the*OCHO formation on the In *** a result,a formate selectivity of over 90%was obtained on prepared In/In_(2)O_(3)heterojunction with 343±7mAcm^(-2)partial current ***,when using a Si-based photovoltaic as an energy supplier,10.11%solar-to-fuel energy efficiency was achieved.

关键词： Electrocatalytic CO_(2)reduction Formate In2O3 Oxygen species Oxygen vacancy

Function-reversible facets enabling SrTiO_(3)nanocrystals for improved photocatalytic hydrogen evolution

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Frontiers in energy 2024年第1期18卷 101-109页

作者： Bin WANG Bei AN Xiaoqian LI Shaohua SHEN School of Physics Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter(Ministry of Education)Key Laboratory of Shaanxi for Advanced Materials and Mesoscopic PhysicsXi’an Jiaotong UniversityXi’an 710049China international research center for renewable energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049China

It has been widely reported that,for faceted nanocrystals,the two adjacent facets with different band levels contribute to promoted charge separation,and provide active sites for photocatalytic reduction and oxidation reaction,*** such cases,only one family of facets can be used for photocatalytic hydrogen ***,by using SrTiO_(3)nanocrystals enclosed by{023}and{001}facets as a model photocatalyst,this paper proposed a strategy to achieve the full-facets-utilization of the nanocrystals for photocatalytic hydrogen via chemically depositing Pt nanoparticles on all *** photo-deposition experiment of CdS provided direct evidence to demonstrate that the{023}facets which were responsible for photooxidation reaction can be function-reversed for photocatalytic hydrogen evolution after depositing Pt nanoparticles,together with the{001}***,the full-facets-utilization led to a much-improved activity for photocatalytic hydrogen,in contrast to those SrTiO_(3)nanocrystals with only{001}facets deposited by Pt nanoparticles via a photo-deposition method.

关键词： SrTiO_(3)nanocrystals crystal facets photocatalysis hydrogen evolution

A direct polymeric carbon nitride/tungsten oxide Z-scheme heterostructure for efficient photocatalytic hydrogen generation via reforming of plastics into value-added chemicals

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Rare Metals 2024年第8期43卷 3771-3783页

作者： Rui-Zhe Wang Zhi Lin Yi-Qing Wang Kai-Ni Zhang Ge-Hong Zhang Jie Zhang Samuel S.Mao Shao-Hua Shen international research center for renewable energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'an 710049China School of Civil and Architecture engineering Xi'an Technological UniversityXi'an 710021China Department of Mechanical engineering University of California at BerkeleyBerkeleyCA94720USA

To promote charge transfer and separation for efficient photocatalysis,a direct Z-scheme heterostructure was constructed by coupling polymeric carbon nitride(PCN) and WO_(3).Interestingly,the obtained PCN/WO_(3)Z-scheme heterostructure could photocataly tic ally produce hydrogen and value-added chemicals(e.g.,formate and acetate) by reforming of plastic polylactic acid(PLA) in alkaline aqueous *** optimizing WO_(3) contents and reaction conditions,the obtained PCN/WO_(3)heterostructure exhibits much increased photocatalytic activity for PLA photoreforming under visible light,with hydrogen evolution rate reaching 402.90 μmol·g~(-1)·h~(-1),which is 3.5 times that of *** is revealed that the Z-scheme charge transfer between PCN and WO_(3) mainly contributes to the promoted charge separation and thus the improved photocatalytic ***,with h+and·OH experimentally evidenced as the predominant active species,a possible reaction pathway for the reforming of PLA into value-added chemicals(e.g.,formate and acetate)over PCN/WO_(3) Z-scheme heterostructure is cleared by monitoring the reaction intermediates and *** work paves a carbon neutrality and scalable route toward the synergistical production of hydrogen and value-added chemicals by utilizing and recycling plastic waste.

关键词： Carbon nitride Z-scheme heterojunction Plastic waste conversion Photocatalytic H_(2)production Value-added chemicals

Boosting charge transfer via interface charge reconstruction between amorphous NiFe-LDH and crystalline NiCo_(2)O_(4)for efficient alkaline water/seawater oxidation

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Nano research 2024年第6期17卷 4856-4863页

作者： Zhonghang Xing Yi Zhao Yunhai Wang Xiaohe Liu Zhiqiang Guo Qingyun Chen international research center for renewable energy and state key laboratory of multiphase flow in power engineering Xi’an Jiaotong UniversityXi’an 710049China Department of Environmental Science and engineering Xi’an Jiaotong UniversityXi’an 710049China China School of Geology and Environment Xi’an University of Science and TechnologyXi’an 710049China Changqing engineering Design Co. Ltd.Xi’an 710018China

Electrocatalysts with optimal efficiency and durability for the oxygen evolution reaction(OER)are becoming increasingly important as the demand for alkaline water/seawater electrolysis technology ***,a novel rose-shaped NiFe-layered double hydroxide(LDH)/NiCo_(2)O_(4)composed of amorphous wrinkled NiFe-LDH and highly crystalline NiCo_(2)O_(4)was synthesized with rich *** unsaturated metal sites are generated due to significant charge reconstruction at the heterointerface between the crystalline and amorphous *** metal sites could trigger and provide more active *** density functional theory(DFT)reveals that a new charge transfer channel(Co-Fe)was formed at the heterointerface between NiFe-LDH as electron acceptor and NiCo_(2)O_(4)as electron *** new charge transfer channel boosts interfacial charge transfer and enhances catalytic *** NiFe-LDH/NiCo_(2)O_(4)/nickel foam(NF)drives current densities of 10 and 100 mA·cm−2 with overpotentials of 193 and 236 mV,*** composite electrode demonstrates a fast turnover frequency(0.0143 s−1)at 1.45 V ***(RHE=reversible hydrogen electrode),which is 5.5 times greater than pure NiCo_(2)O_(4),suggesting its superior intrinsic ***,NiFe-LDH/NiCo_(2)O_(4)/NF electrode exhibited negligible degradation after 150 h of uninterrupted running in alkaline seawater *** study introduces a method for preparing high-efficiency electrocatalysts utilized in alkaline water/seawater electrolysis.

关键词： NiFe-layered double hydroxide(LDH)/NiCo_(2)O_(4)/nickel foam(NF) heterogeneous interfaces charge reconstruction water/seawater electrolysis

Polyacrylate modified Cu electrode for selective electrochemical CO_(2) reduction towards multicarbon products

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Science Bulletin 2024年第15期69卷 2395-2404页

作者： Yuchuan Shi Kaini Zhang Chung-Li Dong Ta Thi Thuy Nga Miao Wang Daixing Wei Jialin Wang Yiqing Wang Shaohua Shen international research center for renewable energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049China Department of Physics Tamkang UniversityNew Taipei City 25137China

Highly selective production of value-added multicarbon(C^(2+))products via electrochemical CO_(2) reduction reaction(eCO_(2)RR)on polycrystalline copper(Cu)remains ***,the facile surface modification using poly(α-ethyl cyanoacrylate)(PECA)is presented to greatly enhance the C^(2+)selectivity for eCO_(2)RR over polycrystalline Cu,with Faradaic efficiency(FE)towards C^(2+)products increased from30.1%for the Cu electrode to 72.6%for the obtained Cu-PECA electrode at-1.1 V *** hydrogen electrode(RHE).Given the well-determined FEs towards C^(2+)products,the partial current densities for C^(2+)production could be estimated to be-145.4 mA cm~(-2)for the Cu-PECA electrode at-0.9 V *** in a homemade flow ***-situ spectral characterizations and theoretical calculations reveal that PECA featured with electron-accepting-C≡N and-COOR groups decorated onto the Cu electrode could inhibit the adsorption of^(*)H intermediates and stabilize the^(*)CO intermediates,given the redistributed interfacial electron density and the raised energy level of d-band center(E_(d))of Cu active sites,thus facilitating the C-C coupling and then the C^(2+)selective *** study is believed to be guidable to the modification of electrocatalysts and electrodes with polymers to steer the surface adsorption behaviors of reaction intermediates to realize practical eCO_(2)RR towards value-added C^(2+)products with high activity and selectivity.

关键词： Electrochemical CO_(2)reduction Polymer modification Electron transfer C_(2+)products