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Tuning the interfacial reaction environment via pH-dependent and induced ions to understand C–N bonds coupling performance in NO3- integrated CO2 reduction to carbon and nitrogen compounds over dual Cu-based N-doped carbon catalyst

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Journal of Energy Chemistry 2025年第1期100卷 273-285页

作者： tianhang zhou Chen Shen Zhenghao Wu Xingying Lan Yi Xiao College of Carbon Neutrality Future Technology State Key Laboratory of Heavy Oil Processing China University of Petroleum (Beijing) Institute of Materials Science TU Darmstadt Department of Chemistry Xi'an Jiaotong-Liverpool University Department of Mechanical and Mechatronics Engineering and Waterloo Institute of Nanotechnology University of Waterloo Waterloo

Dual atomic catalysts （DAC）,particularly copper （Cu2）-based nitrogen （N） doped graphene,show great potential to effectively convert CO2and nitrate （NO3-） into important industrial chemicals such as ethylene,glycol,acetamide,and urea through an efficient catalytical process that involves C–C and C–N ***,the origin of the coupling activity remained unclear,which substantially hinders the rational design of Cu-based catalysts for the N-integrated CO2reduction reaction （CO2RR）.To address this challenge,this work performed advanced density functional theory calculations incorporating explicit solvation based on a Cu2-based N-doped carbon (Cu2N6C10) catalyst for *** calculations are aimed to gain insight into the reaction mechanisms for the synthesis of ethylene,acetamide,and urea via coupling in the interfacial reaction *** to the sluggishness of CO2,the formation of a solvation electric layer by anions （F-,Cl-,Br-,and I-） and cations (Na+,Mg2+,K+,and Ca2+) leads to electron transfer towards the Cu *** process significantly accelerates the reduction of *** results reveal that*CO intermediates play a pivotal role in N-integrated ***,the Cu2-based N-doped carbon catalyst examined in this study has demonstrated the most potential for C–N coupling to *** findings reveal that through the process of a condensation reaction between*CO and NH2OH for urea synthesis,*NO3-is reduced to*NH3,and*CO2to*CCO at dual Cu atom *** dual-site reduction facilitates the synthesis of acetamide through a nucleophilic reaction between NH3and the ketene ***,we found that the I-and Mg2+ions,influenced by pH,were highly effective for acetamide and ammonia synthesis,except when F-and Ca2+were ***,the mechanisms of C–N bond formation were investigated via ab-initio molecular dynamics simulations,and we found that adjusting the micro-environment can change the dominant side reaction,shift

关键词： pH-dependent micro-environments C–N coupling Dual Cu-based nitrogen carbon catalysts Explicit solvation model Ion stabilizer AIMD

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Co3O4 nanocage derived from metal-organic frameworks: An excellent cathode catalyst for rechargeable Li-O2 battery

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Nano Research 2019年第7期12卷 1555-1562页

作者： Zhuoliang Jiang Hui Sun Wenke Shi tianhang zhou Jianyong Hu Jingyang Cheng Pengfei Hu Shigang Sun State Key Laboratory of Heavy Oil Processing Beijing Key Laboratory of biogas upgrading utilizationCollege of New Energy and MaterialsChina University of Petroleum-BeijingBeijing 102249China State Key Lab of PCOSS Xiamen UniversityXiamen 361005China Eduard-Zintl-Institut fur Anorganische und Physikalische Chemie Technische UniversitatDarmstadtAlarich-Weiss-Strasse 8D-64287 DarmstadtGermany

Rechargeable non-aqueous Li-O2 battery is regarded as one of the most promising energy-storage technologies on account of its high energy *** is believed that the rational design of three-dimensional (3D) architecture for catalyst is a key factor for the remarkable ***-organic frameworks (MOFs) derived materials possess excellent architecture,which is beneficial for Li-O2 *** this work,ZIF-67 is used as precursor template and calcinated under different temperature to produce Co3O4 *** the anneal treatment is under 350℃,the derived Co3O4 nanocage holds the most complete skeleton,which provides better charge transfer ability as well as O2 and Li^+ ***,the Co3O4 nanocage owns more oxygen vacancies,offering more active *** the synergistic effect of nanocage structure and active sites,the Co3O4 nanocage stably delivers a large specific capacity of 15,500 mAh·g^-1 as well as a long cycle-life of 132 cycles at limited discharge capacity of 1,000 mAh·g^-1 under discharge/charge current density of 0.5 A·g^-1.

关键词： U-O2 batteries metal-organic framework (MOF)-derived Co3O4 nanocage Co3O4 polyhedron Co3O4 particle

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Synergistic effect of electrode defect regulation and Bi catalyst deposition on the performance of iron–chromium redox flow battery

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Chinese Chemical Letters 2023年第10期34卷 281-286页

作者： Quan Xu Siyang Wang Chunming Xu Xinyi Chen Senwei Zeng Chuanyuan Li Yang zhou tianhang zhou Yingchun Niu State Key Laboratory of Heavy Oil Processing China University of Petroleum-BeijingBeijing 102249China

Iron-chromium redox flow batteries (ICRFBs) possess advantages of high safety,long cycle time,and *** Cr^(3+)/Cr^(2+)reaction activity is suggested as one of the most promising strategies to improve the performance and prolong the lifetime of *** improve the slow reaction kinetics of the negative electrode,a type of defected carbon cloth with Bismuth (Bi) catalyst introduction is prepared by defect engineering method and electrochemical deposition,which provided defect sites and active sites to catalyze the redox couple’s reaction of ***,this modified carbon cloth adsorbs Cr(Ⅲ)hydrate more easily,which has a more stable structure and can significantly improve the performance of *** experimental analysis and theoretical calculation indicated that the modified electrode has excellent electrocatalytic ability,which can enhance the reaction rate of Cr^(3+)/Cr^(2+),improve capacity retention and stabilize cycling *** capacity degradation rate of an ICRFB single cell with the modified electrodes is just 0.23%per cycle at a current density of 140 m A/cm^(2).Additionally,the energy efficiency (EE) remains around 83%,which is 8.45%higher than that of the pristine electrode assembled battery under 60 *** work supplies a simple method to obtain a high-performance electrode material for ICRFBs and makes it a practical solution to promote ICFRBs large-scale commercialization process.

关键词： Bismuth Iron-chromium redox flow batteries (ICRFBs) Carbon cloth Electrode catalyst Defect engineering

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Fabrication of highly effective electrodes for iron chromium redox flow battery

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Nano Research 2024年第5期17卷 3988-3996页

作者： Yingchun Niu Chao Guo Yinping Liu Guangfu Wu tianhang zhou Fangang Qu Ziji Yang Ali Heydari Chunming Xu Quan Xu State Key Laboratory of Heavy Oil Processing China University of Petroleum(Beijing)Beijing 102249China

Iron-chromium redox flow batteries(ICRFBs)have emerged as promising energy storage devices due to their safety,environmental protection,and reliable *** carbon cloth(CC),often used in ICRFBs as the electrode,provides a suitable platform for electrochemical processes owing to its high surface area and interconnected porous ***,the CC electrodes have issues,such as,insufficient electron transfer performance,which limits their industrial ***,we employed silicic acid etching to carve dense nano-porous structures on the surface of CC electrodes based on the favorable design of ICRFBs and the fundamental principles of electrode polarization *** a result,we developed a multifunctional carbon cloth electrode with abundant vacancies,notably enhancing the performance of the *** fabricated electrode showcased a wealth of defect sites and superior electronic transport properties,offering an extensive and effective reaction area for rapidly flowing *** an electrode compression ratio of 40%and the highest current density in ICRFBs so far(140 mA·cm^(-2)),the battery achieved the average energy efficiency of 81.3%,11.24%enhancement over the previously published ***,throughout 100 charge-discharge cycles,the average energy efficiency degradation was negligible(~0.04%),which has the potential to become the most promising candidate for large-scale and long-term electrochemical energy storage applications.

关键词： iron chromium redox flow battery electron carbon cloth defect site density functional theory(DFT)calculation

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The episodic geomorphological-sedimentary evolution of different basins in the Fenwei Graben and its tectonic implication

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Journal of Geographical Sciences 2017年第11期27卷 1359-1375页

作者： HU Xiaomeng zhou tianhang CAI Shun Geography Department Shanghai Normal University Shanghai 200234 China

There are a series of basins in the Fenwei Graben. Field survey found that there took place several paleolake regressions or intensive stream down-incisions in all basins during the Mid-Late Quaternary. The lowest and oldest paleosol/Ioess units overlying three of the lacustrine terraces or alluvial ones and some paleomagenetism data from the lacustrine sediment indicate that the onset times of three paleolake regressions or intensive stream down-incisions are synchronous with the formation of Lg, L6 and L2 respectively in the Weihe Basin, $8, S~ and $1 respectively in the Linfen-Taiyuan-Xingding Basins, and Ls, Ls and L1 respectively in the Datong Basin. The difference in the onset time of each lake regressions or intensive stream down-incision in different basins reveals that the farther the basin is from the Tibetan Plateau, the later it took place. Taking these field facts and the former research re- sults in terms of the regional tectonic movement into account, it is inferred that the tectonic movement of the Tibetan Plateau most probably controlled such geomorphological- sedimentary evolution in the graben.

关键词： Fenwei Graben lacustrine and alluvial terrace paleolake regression Tibetan Plateau

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Impact of the COVID-19 Outbreak on the Natural Gas and LNG Market

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China Oil & Gas 2020年第1期27卷 51-55页

作者： zhou tianhang Liu Guizhou CNODC

China’s economy and energy markets play a significant role in the world According to the national economic data released by the National Bureau of Statistics on January 19th,2019,China’s GDP has reached about RMB 99.1 trillion,ranking second in the world,and a total volume of imports and exports of RMB 31.5 trillion,divided between RMB 17.2 trillion in exports and RMB 14.3 trillion in *** continues to maintain its position as the largest trading country in the world.

关键词： trading imports Market

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人工智能加速聚合物设计的最新进展和未来前景

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化工学报 2023年第1期74卷 14-28页

作者：周天航蓝兴英徐春明中国石油大学(北京)碳中和未来技术学院北京102249 中国石油大学(北京)重质油国家重点实验室北京102249

广阔的化学空间蕴藏着近乎无限的可能,高性能聚合物材料的设计至今仍是一项充满挑战的工作。利用实验或高通量计算广泛探索大量样本,选择其中性能较好的候选材料进行深入研究的传统试错方式,越发难以在庞大的组合序列中筛选出满足实际... 详细信息

广阔的化学空间蕴藏着近乎无限的可能,高性能聚合物材料的设计至今仍是一项充满挑战的工作。利用实验或高通量计算广泛探索大量样本,选择其中性能较好的候选材料进行深入研究的传统试错方式,越发难以在庞大的组合序列中筛选出满足实际多项性能需求的新材料。由先进计算方法、自动化实验和大数据技术耦合形成的新型智能研发模式,突破了“经验指导实验”的传统思路,有望实现在广阔的结构与性质空间中进行聚合物材料的特性预测,逐渐成为克服各类瓶颈问题的得力助手,大大提高了高性能聚合物设计的效率。本文回顾了以往聚合物设计的困境,讨论了人工智能方法的一般思路及其在聚合物设计中的工作原理,列举了采用智能方法在高性能聚合物研发工作中取得突破性进展的典型案例,最后对当前行业发展趋势进行总结,展望了智能设计在新型聚合物研究中的规模化应用前景。

关键词：人工智能聚合物设计数据驱动结构-性能关系反求设计

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室内单载波太赫兹无线信号传播及覆盖性能分析

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通信学报 2022年第1期43卷 24-33页

作者：彭木根杨闯周天航北京邮电大学网络与交换技术国家重点实验室北京100876

针对太赫兹无线信号与传统频谱的差异性制约其应用于室内通信场景的问题,提出了一种室内太赫兹无线信号传播的修正模型,并分析了宽带单载波太赫兹无线信号传播及覆盖性能。具体地,考虑障碍物厚度导致的吸收损耗问题,建立了宽带太赫兹信... 详细信息

针对太赫兹无线信号与传统频谱的差异性制约其应用于室内通信场景的问题,提出了一种室内太赫兹无线信号传播的修正模型,并分析了宽带单载波太赫兹无线信号传播及覆盖性能。具体地,考虑障碍物厚度导致的吸收损耗问题,建立了宽带太赫兹信道传递函数模型。基于射线追踪技术,阐明了障碍物厚度、信号带宽对上述性能的影响。研究表明,非视距障碍物反射可增强覆盖。此外,太赫兹通信存在覆盖范围与容量性能间的均衡问题,且理论频谱效率随太赫兹载频升高而下降。

关键词：太赫兹传播带宽单载波覆盖

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人工智能驱动化学品创新设计的实践与展望

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化工进展 2023年第8期42卷 3910-3916页

作者：吴正浩周天航蓝兴英徐春明美国西北大学土木与环境工程系伊利诺伊州埃文斯顿60208-3109 西交利物浦大学化学系江苏苏州215123 中国石油大学(北京)碳中和未来技术学院北京102249 中国石油大学(北京)重质油国家重点实验室北京102249

改进化学品研发模式,缩短化学品从发现到应用的时间是化工行业中所有科学研究者和产业人员的最终目标。本文提出:化学品设计是一个涉及多组分、多尺度和多物理场的复杂过程,现有的实验研究模式难以深入高效地揭示相关的物理化学机制;因... 详细信息

改进化学品研发模式,缩短化学品从发现到应用的时间是化工行业中所有科学研究者和产业人员的最终目标。本文提出:化学品设计是一个涉及多组分、多尺度和多物理场的复杂过程,现有的实验研究模式难以深入高效地揭示相关的物理化学机制;因此,需要借助多尺度计算机模拟技术,从微观分子层面的化学结构出发,耦合多种模拟方法来预测宏观产品的性能;同时,随着计算机算力的提升,将基于物化机制的多尺度计算机模拟方法与数据驱动的人工智能相结合的研发模式,具有广阔的应用前景,例如基于高精度多尺度模拟数据训练的机器学习模型能够指数级地缩短化学品结构-性质的预测。尽管如此,由于广阔的分子结构空间和复杂的分子作用力关系,新型化学品研发面临着众多独特的挑战。如何借助人工智能提高现有模拟技术的准确性与速度,更好地理解和预测材料的性质和特点,并将人工智能引入材料设计算法,以实现更高效地探索和优化复杂的化工设计参数,使其更适应实际需求,是化学品设计研究的前沿方向。本文从多尺度模拟、材料设计框架和科学计算软件开发三个方面,分析讨论了人工智能驱动化学品创新设计的发展现状,阐述了人工智能技术在实现化学品设计创新途径中所起的重要作用,并对人工智能驱动在化学品设计的研究方向和发展目标进行了展望,以助力实现新型化学品的设计,为我国化工产业发展提供坚实的技术支撑。

关键词：人工智能化学品设计计算机模拟

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大同火山活动在区域沉积中的记录和阶段性历史研究

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地理学报 2017年第9期72卷 1669-1679页

作者：胡小猛周天航蔡顺陈硕刘毓阳陈美君上海师范大学旅游学院地理系上海200234

大同火山活动的阶段性历史是一个尚未被揭示清楚的地学问题。野外实地考察及室内磁化率、化学成分、粒度和古地磁的测定结果显示:古湖滨处水平层理发育的火山碎屑层存在4个不同倾角的倾斜;古湖近岸处的湖相沉积层中含有4层火山碎屑层;... 详细信息

大同火山活动的阶段性历史是一个尚未被揭示清楚的地学问题。野外实地考察及室内磁化率、化学成分、粒度和古地磁的测定结果显示:古湖滨处水平层理发育的火山碎屑层存在4个不同倾角的倾斜;古湖近岸处的湖相沉积层中含有4层火山碎屑层;古湖深处的湖相沉积层中出现4个磁化率显著正异常的层位,且这些层位粒度都较粗;古湖岸上的黄土沉积中出现3个磁化率为峰值、Rb/Sr比值为谷值的层位;古湖深处湖相沉积剖面中存在B/M和Jaramillo磁极性界限。据此进一步分析后认为:(1)湖相沉积剖面中的磁化率显著正异常层位、黄土沉积中的高磁化率—低Rb/Sr比值层位可能是混入了大量火山灰物质;它们是区域火山活跃期的记录。(2)系列沉积剖面特征指示区域火山活动曾经历4个活跃期,每个活跃期期间有多次密集的火山喷发。(3)4个活跃期的年代大约为早于0.90 Ma BP(第一活跃期)、~0.47 Ma BP(第二活跃期)、~0.31 Ma BP(第三活跃期)和~0.09 Ma BP(第四活跃期);黄土沉积中还记录了区域北部有一个发生于~0.19 Ma BP的活跃期。此外,区域湖相沉积中所记录的4个火山活跃期都出现在湖退时期,平静期出现在湖侵时期。

关键词：大同火山湖相沉积黄土沉积古地磁定年

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