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Prediction of stable BC_(3)N_(2)monolayer from first-principles calculations:Stoichiometry,crystal structure,electronic and adsorption properties

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Chinese Chemical Letters 2021年第10期32卷 3149-3154页

作者： Jiahui Yu Chaozheng He Chunying Pu Ling Fu Dawei Zhou Kun Xie Jinrong Huo Chenxu Zhao Lingmin Yu Institute of Environmental and Energy Catalysis School of Materials Science and Chemical EngineeringXi'an Technological UniversityXi'an 710021China School of Mathematics and Physics Nanyang Institute of TechnologyNanyang 473004China Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices School of Materials Science and Chemical EngineeringXi'an Technological UniversityNanyang 473061China College of Physics and Electronic Engineering Nanyang Normal UniversityXi'an 710021China College of Resources and Environmental Engineering Tianshui Normal UniversityTianshui 741001China School of Sciences Xi'an Technological UniversityXi'an 710021China

In this paper,a novel BC_(3)N_(2)monolayer has been found with a graphene-like structure using the developed particle swarm optimization algorithm in combination with ab initio *** predicted structure meets the thermodynamical,dynamical,and mechanical stability ***,the BC_(3)N_(2)plane shows a metallic ***,BC_(3)N_(2)has an in-plane stiffness comparable to that of *** have also investigated the adsorption characteristics of CO_(2)on pristine monolayer and Mo functionalized monolayer using density functional ***,electronic structures of the interacting systems(CO_(2)molecule and substrates)have been preliminarily *** results show that Mo/BC_(3)N_(2)has a stronger adsorption capacity towards CO_(2)comparing with the pristine one,which can provide a reference for the further study of the CO_(2)reduction mechanism on the transition metal-functionalized surface as well as the new catalyst’s design.

关键词： Structure searching BC_(3)N_(2) First-principles Adsorption Catalyst Electronic structure

Biomass Derived S, N Self-Doped Catalytic Janus Cathode for Flow-Through Metal-Free Electrochemical Advanced Oxidation Process : Better Removal Efficiency and Lower Energy Consumption Under Neutral Conditions

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SSRN 2022年

作者： Wang, Xuechun Zhang, Qizhan Jing, Jiana Song, Ge Zhou, Minghua Key Laboratory of Pollution Process and Environmental Criteria Ministry of Education College of Environmental Science and Engineering Nankai University Tianjin300350 China Tianjin Key Laboratory of Environmental Technology for Complex Trans-Media Pollution Nankai University Tianjin300350 China Tianjin Advanced Water Treatment Technology International Joint Research Center College of Environmental Science and Engineering Nankai University Tianjin300350 China

Facing low treatment efficiency, narrow adaptive pH and high energy consumption in electro-Fenton (EF), we proposed a novel flow-through metal-free electrochemical advanced oxidation processes (EAOPs) using biomass derived S, N self-doped catalytic Janus cathode named SNJC. The SNJC was composed of a hydrophobic gas diffusion layer in the middle and hydrophilic catalytic membrane at both ends, while the catalytic membrane of S, N self-doped biomass carbon named SN-BC was derived from waste ginkgo leaves without additional supporting templates or activation processes. This flow-through system exhibited superior catalytic performance in wide pH ranges (3–11) due to the collective effect of radicals (•OH and O2•−) and non-radical (1O2). This work provides a new insight towards the design of S, N self-doped Janus electrode and activation mechanism of in-situ generation and metal-free catalysis of H2O2 in flow-through EAOPs. © 2022, The Authors. All rights reserved.

关键词： Carbon

The Roles of Methylobacterium Organophilum and Sphingomonas Melonis for Accelerating N-Methyl Pyrrolidone (Nmp) Biodegradation

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SSRN 2023年

作者： Gao, Yongyi Chen, Ting Hou, Yifan Xue, Ruiyun Chen, Fu Liu, Rui Zhang, Yongming Rittmann, Bruce E. Department of Environmental Engineering School of Environmental and Geographical Science Shanghai Normal University Shanghai200234 China Zhejiang Provincial Key Laboratory of Water Science and Technology Department of Environmental Technology and Ecology Yangtze Delta Region Institute of Tsinghua University Jiaxing Zhejiang314006 China Biodesign Swette Center for Environmental Biotechnology Arizona State University TempeAZ85287-5701 United States

Although N-methyl pyrrolidone (NMP) is biodegradable, normal activated sludge exhibits poor NMP biodegradation unless it is acclimated with NMP for an extended time. In this work, glucose-acclimated biomass (GAB) was acclimated with NMP for over two months to obtain NMP-acclimated biomass (NAB). NAB was superior to GAB for NMP biodegradation, and this correlated to higher abundances of the genera Mycobacterium, Amaricoccus, and Thauera in NAB. However, when GAB was bioaugmented with Methylobacterium organophilum or Sphingomonas melonis, which were isolated from NAB based on their growth on NAB, the bioaugmented GAB immediately showed rapid biodegradation of NMP. M. organophilum was superior to S. melonis for accelerating NMP biodegradation, and the acceleration of NMP biodegradation was proportional to the mass of M. organophilum or S. melonis added. A key finding was that the limiting step for NMP mineralization was biodegradation of monomethylamine, an NMP-biodegradation intermediate that also is inhibitory. Bioaugmenting M. organophilum and S. melonis accelerated NMP biodegradation by enhancing monomethylamine removal, with M. organophilum being superior to S. melonis. The documented rapid impact of bioaugmentation can make it especially valuable in response to an input of a toxicant. © 2023, The Authors. All rights reserved.

关键词： Biodegradation

Surface acidic sites strengthened core-shell HC@MnO2 for enhanced gaseous ammonia adsorption

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Chemosphere 2023年第1期338卷

作者： He, Weijiang Lu, Jingling Zhang, Nan Zhou, Yu Ding, Danni Feng, Yanfang Rong, Shaopeng Jiangsu Key Laboratory of Chemical Pollution Control and Resources Reuse School of Environmental and Biological Engineering Nanjing University of Science and Technology Nanjing210094 China Key Laboratory of Agro-Environment in Downstream of Yangtze Plain Ministry of Agriculture and Rural Affairs Institute of Agricultural Resources and Environment Jiangsu Academy of Agricultural Sciences Nanjing210014 China

As a common gaseous pollutant in atmospheric environment, ammonia (NH3) not only contributes to the formation of haze, but also disturb the nitrogen balance in ecosystem through atmospheric nitrogen deposition. Therefore, the control of NH3 emission has important environmental significance. Adsorption is the most commonly used technology for NH3 purification in practice, and efficient adsorbents are the key to adsorption method. Herein, a core-shell structured HC@MnO2 adsorbent was constructed by in-situ growth of layered δ-MnO2 on hydrochar (HC) surface, and its surface acidic sites were further strengthened. The enhancement of surface acidic sites significantly improved the adsorption performance of HC@MnO2 for NH3, reaching 34.49 mg NH3/g, which was superior to commercial carbon-based materials (whose adsorption capacity was 8.47 times that of Coal-based activated carbon, 14.25 times that of Coconut shell activated carbon, and 12.77 times that of Bamboo charcoal). Moreover, the operating parameters and adsorption kinetics were detailly investigated. The adsorption of HC@MnO2 on NH3 was in accordance with pseudo-second-order adsorption kinetics model. Large surface area of core-shell structure and abundant surface acidic sites of δ-MnO2 are the decisive reasons for the excellent adsorption performance of HC@MnO2. Importantly, the enhancement of surface stronger Brønsted acidic sites is the key to improve NH3 adsorption performance of HC@MnO2. Finally, the thermal regeneration and recycling performance of HC@MnO2–H were also investigated. This study provides a suggestive for further research on low-cost composite materials with excellent NH3 adsorption performance. © 2023 Elsevier Ltd

关键词： Manganese oxide

A Facile Synthesized Robust Catalyst for Efficient Regeneration of Biphasic Solvent in Co2 Capture: Characterization, Performance, and Mechanism

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SSRN 2023年

作者： Yu, Yanan Shen, Yao Wang, Ke Zhao, Jingkai Ye, Jiexu Wang, Lidong Zhang, Shihan Key Laboratory of Microbial Technology for Industrial Pollution Control of Zhejiang Province College of Environment Zhejiang University of Technology Hangzhou310014 China Department of Environmental Science and Engineering North China Electric Power University Baoding071003 China

Amine-based technology is promising for CO2 capture from the flue gas. However, it encounters high energy penalty and thus hampers its industrial application. Currently, the catalytic solvent regeneration is developing to lower down regeneration temperature, accelerate regeneration rate, and cut down energy consumption for monoethanolamine (MEA)-based process. However, the information on catalytic regeneration of biphasic solvent is seldom available. This work develops a facile synthesized robust catalyst, α-Fe2O3, to promote the biphasic solvent regeneration such as triethylenetetramine (TETA) and 2-(diethylamino) ethanol (DEEA) blend. Experimental results revealed that, with the aid of α-Fe2O3, the efficient regeneration of TETA-DEEA occurred at 94 oC, which is far below the conventional MEA-based process (110-120 oC). The corresponding CO2 stripping rate increased by 2.4 times compared with uncatalytic scenario. Furthermore, the relative energy consumption was furtherly decreased by 45.2%. Different from MEA regeneration, the biphasic solvent regeneration with α-Fe2O3 depended on the enhancement of water molecules proton donation rather than the abundant Brønsted acid and Lewis acid of the catalyst. Based on DFT calculation and 13C NMR spectra analysis, the water molecules on α-Fe2O3 surface and the protonated DEEA were parallel served as proton donors for carbamate decomposition. Consequently, a novel proton transfer mechanism was proposed for the biphasic solvent TETA-DEEA regeneration. The water molecules adsorbed on α-Fe2O3 surface generated oxyhydrogen groups and thus donate protons for the carbamate decomposition. This work proposes a novel proton transfer mechanism for solvent regeneration and advances its industrial application with a low energy penalty. © 2023, The Authors. All rights reserved.

关键词： Catalysts

Sixfold, fourfold, and threefold excitations in the rare-earth metal carbide R2C3

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Physical Review B 2021年第4期104卷 045111-045111页

作者： Lei Jin Ying Liu Xiaoming Zhang Xuefang Dai Guodong Liu State Key Laboratory of Reliability and Intelligence of Electrical Equipment Hebei University of Technology Tianjin 300130 China and School of Materials Science and Engineering Hebei University of Technology Tianjin 300130 China

Unconventional fermions, such as threefold, fourfold, sixfold, and eightfold fermions have attracted intense attention in recent years. However, the concrete materials hosting unconventional fermions are still in urgent scarcity. In this work, based on first-principle calculations and symmetry analysis, we reveal rich unconventional fermions in existing compound R2C3 (R=Y, La, Ce, Pr, Nd, Sm, Tb, Dy, Ho, Er, Tm, Yb, Lu). We show that these compounds host quadratic dispersive threefold, linear dispersive fourfold, and sixfold points (SPs) near the Fermi level in their electronic band structures when spin-orbital coupling (SOC) is not included. We also find that a uniaxial strain can transform the unconventional fermions into other types of fermions, depending on the directions of strain. When SOC is considered, a SP transforms to an eightfold degenerate point and a fourfold degenerate point. Overall, our work provides a family of realistic materials to study the unconventional fermions.

关键词： First-principles calculations Topological materials Alloys Density functional theory Wannier function methods

A Porous Janus Nanofiber Membrane with Unidirectional Water Vapor Transport for Efficient Dust Personal Protection

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SSRN 2024年

作者： Zhou, Gang Jiang, Liwei Qu, Xiuhui Sun, Yueqiang Zhu, Jintuo Li, Xiaochuan Ma, Changqing Liu, Rulin Ramakrishna, Seeram College of Safety and Environmental Engineering Shandong University of Science and Technology Qingdao266590 China State Key Laboratory of Mining Disaster Prevention and Control Co-founded by Shandong Province the Ministry of Science and Technology Shandong University of Science and Technology Qingdao266590 China School of Safety Engineering China University of Mining and Technology Xuzhou221116 China Institute of Occupational Hazards Chinese Academy of Safety Science and Technology Beijing100012 China College of Intelligent Equipment Shandong University of Science and Technology Tai'an Campus Taian271000 China Department of Mechanical Engineering National University of Singapore 117574 Singapore

The generation of coal dust runs through all aspects of coal mining, posing a serious threat to the miner’s health. Developing a novel respirator material endowed with high respiratory efficiency and low resistance is still challenging. In addition, traditional masks can cause water vapor in the exhaled gas to condense into tiny droplets that adhere to the inside of the mask, reduce the comfort of mask. Herein, a porous Janus nanofiber membrane was successfully prepared by sequential electrospinning technology combined with post-treatment technology. Due to its unique porous structure and double-sided anisotropy, the Janus nanofiber membrane achieve high filtration efficiency and low air resistance simultaneously. Under high-intensity respiration of 85l/min, it maintains a filtration efficiency of 99.98% and a pressure drop of 134.7Pa (PM0.3 removal rate). Significantly, the Janus nanofiber membrane can be targeted to transport the water vapor in the exhaled gas to the external environment, the external hydrophobic membrane can effectively intercept the water mist in the air into the interior of the mask, and its water vapor transmittance can reach 2633.863cm3/m2·d·Pa. The contact angle of the hydrophobic side nanofiber membrane reached 145°, while the contact angle of the hydrophilic side nanofiber membrane reached 0° after 3 seconds of water droplet dripping. These features greatly improving the comfort of use. Therefore, the Janus nanofiber membrane prepared in this article has shown great potential for individual protection. © 2024, The Authors. All rights reserved.

关键词： Electrospinning

The Roles of Methylobacterium Organophilum and Sphingomonas Melonis for Accelerating N-Methyl Pyrrolidone (Nmp) Biodegradation

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SSRN 2023年

作者： Gao, Yongyi Chen, Ting Hou, Yifan Xue, Ruiyun Liu, Rui Chen, Fu Zhang, Yongming Rittmann, Bruce E. Department of Environmental Engineering School of Environmental and Geographical Science Shanghai Normal University Shanghai200234 China Zhejiang Provincial Key Laboratory of Water Science and Technology Department of Environmental Technology and Ecology Yangtze Delta Region Institute of Tsinghua University Jiaxing Zhejiang314006 China Biodesign Swette Center for Environmental Biotechnology Arizona State University TempeAZ85287-5701 United States

关键词： Biodegradation

Reversible Al^(3+) storage mechanism in anatase TiO_(2) cathode material for ionic liquid electrolyte-based aluminum-ion batteries

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Journal of Energy Chemistry 2020年第12期29卷 72-80页

作者： Na Zhu Feng Wu Zhaohua Wang Liming Ling Haoyi Yang Yaning Gao Shuainan Guo liumin Suo Hong Li Huajie Xu Ying Bai Chuan Wu Beijing Key Laboratory of Environmental Science and Engineering School of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081China Collaborative Innovation Center of Electric Vehicles in Beijing Beijing 100081China Guangdong Engineering and Technology Research Center for Advanced Nanomaterials School of Environment and Civil EngineeringDongguan University of TechnologyDongguan 523808GuangdongChina Key Laboratory for Renewable Energy Beijing Key Laboratory for New Energy Materials and DevicesInstitute of PhysicsChinese Academy of Sciences.Beijing 100190China Key Laboratory of Materials Processing and Mold Ministry of EducationZhengzhou UniversityZhengzhou 450002HenanChina

Rechargeable aluminum ion battery(AIB) with high theoretical specific capacity, abundant elements and low cost engages considerable attention as a promising next generation energy storage and conversion system. Nevertheless, to date, one of the major barriers to pursuit better AIB is the limited applicable cathode materials with the ability to store aluminum highly reversibly. Herein, a highly reversible AIB is proposed using mesoporous TiO2 microparticles(M-TiO2) as the cathode material. The improved performance of Ti O2/Al battery is ascribed to the high ionic conductivity and material stability, which is caused by the stable architecture with a mesoporous microstructure and no random aggregation of secondary particles. In addition, we conducted detailed characterization to gain deeper understanding of the Al^(3+) storage mechanism in anatase Ti O2 for AIB. Our findings demonstrate clearly that Al^(3+)can be reversibly stored in anatase TiO2 by intercalation reactions based on ionic liquid electrolyte. Especially, DFT calculations were used to investigate the accurate insertion sites of aluminum ions in M-Ti O2 and the volume changes of M-TiO2 cells during discharging. As for the controversial side reactions in AIBs, in this work, by normalized calculation, we confirm that M-Ti O2 alone participate in the redox reaction. Moreover, cyclic voltammetry(CV) test was performed to investigate the pseudocapacitive behavior.

关键词： Aluminum ion battery Anatase TiO_(2) Al-ion storage Intercalation reaction Pseudocapacitive behavior