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Unknown fault detection for EGT multi-temperature signals based on self-supervised feature learning and unary classification 基于自监督特征学习和一元分类的EGT多温度信号未知故障检测
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-06-20 DOI: 10.1007/s11708-023-0880-x
Xilian Yang, Kanru Cheng, Qunfei Zhao, Yuzhang Wang

Intelligent power systems can improve operational efficiency by installing a large number of sensors. Data-based methods of supervised learning have gained popularity because of available Big Data and computing resources. However, the common paradigm of the loss function in supervised learning requires large amounts of labeled data and cannot process unlabeled data. The scarcity of fault data and a large amount of normal data in practical use pose great challenges to fault detection algorithms. Moreover, sensor data faults in power systems are dynamically changing and pose another challenge. Therefore, a fault detection method based on self-supervised feature learning was proposed to address the above two challenges. First, self-supervised learning was employed to extract features under various working conditions only using large amounts of normal data. The self-supervised representation learning uses a sequence-based Triplet Loss. The extracted features of large amounts of normal data are then fed into a unary classifier. The proposed method is validated on exhaust gas temperatures (EGTs) of a real-world 9F gas turbine with sudden, progressive, and hybrid faults. A comprehensive comparison study was also conducted with various feature extractors and unary classifiers. The results show that the proposed method can achieve a relatively high recall for all kinds of typical faults. The model can detect progressive faults very quickly and achieve improved results for comparison without feature extractors in terms of F1 score.

智能电力系统可以通过安装大量的传感器来提高运行效率。基于数据的监督学习方法由于可用的大数据和计算资源而得到普及。然而,监督学习中常见的损失函数范式需要大量的标记数据,而不能处理未标记的数据。故障数据的稀缺性和实际使用中的大量正常数据对故障检测算法提出了很大的挑战。此外,电力系统中传感器数据故障是动态变化的,这给电力系统带来了新的挑战。因此,提出了一种基于自监督特征学习的故障检测方法来解决上述两个问题。首先,采用自监督学习方法,仅利用大量的正常数据提取各种工况下的特征。自监督表示学习使用基于序列的三重损失。然后将提取的大量正常数据的特征输入一元分类器。该方法在具有突发性、进行性和混合性故障的9F燃气轮机的实际排气温度(EGTs)上进行了验证。并与各种特征提取器和一元分类器进行了全面的比较研究。结果表明,该方法对各类典型故障都能达到较高的召回率。该模型可以快速检测出渐进故障,在F1分数方面,在没有特征提取器的情况下,可以获得更好的比较结果。
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引用次数: 0
Thoughts on strategies and paths to achieve carbon peaking and carbon neutrality in China 中国实现碳峰值与碳中和的策略与路径思考
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-06-10 DOI: 10.1007/s11708-023-0883-7
Xiangwan Du

First, a brief introduction is made to the four basic judgments and understandings of the goals of “carbon peaking and carbon neutrality.” Then, an in-depth elaboration is provided on the eight major strategies for achieving the goals of “carbon peaking and carbon neutrality,” including conservation and efficiency priority, energy security, non-fossil energy substitution, re-electrification, resource recycling, carbon sequestration, digitalization and cooperation between countries. Next, eight major implementation paths for achieving the goals of “carbon peaking and carbon neutrality” are discussed in detail, including industrial restructuring; building a clean, low-carbon, safe and efficient energy system, and renewing the understanding of China’s energy resource endowment; accelerating the construction of a new-type power system with a gradually growing proportion of new energy, and realizing the “possible triangle” of high-quality energy system development; utilizing electrification and deep decarbonization technologies to promote the orderly peaking and gradual neutralization of carbon emissions in the industrial sector; promoting the low-carbon transition of transportation vehicles to achieve carbon peaking and carbon neutrality in the transportation sector; focusing on breaking through key green building technologies to achieve zero carbon emissions from building electricity and heat; providing a strong technical support for carbon removal to achieve carbon neutrality; accelerating the construction of the integrated planning and assessment mechanism for pollution and carbon reduction, establishing a sound strategy, planning, policy and action system, and optimizing the carbon trading system. Afterwards, it is particularly pointed out that the realization of the goals of “carbon peaking and carbon neutrality” cannot be separated from the support of sci-tech innovation. Finally, it is stressed that carbon neutrality is not the end, but an important milestone. If viewed from the perspective of future energy, the significance and historical status of the goals of “carbon peaking and carbon neutrality” will be more understandable.

首先,简要介绍了对“碳峰值与碳中和”目标的四种基本判断和理解。然后,深入阐述了实现“碳峰值和碳中和”目标的八大战略,包括节能和效率优先、能源安全、非化石能源替代、再电气化、资源回收、碳封存、数字化和国家间合作。接下来,详细论述了实现“碳调峰与碳中和”目标的八大实施路径,包括产业结构调整;构建清洁低碳、安全高效的能源体系,更新中国能源资源禀赋认识;加快构建新能源比重逐步提高的新型电力体系,实现高质量能源体系发展的“可能三角”;利用电气化和深度脱碳技术,促进工业部门碳排放有序达峰和逐步中和;推动交通运输工具低碳转型,实现交通运输行业碳峰值和碳中和;着力突破绿色建筑关键技术,实现建筑电、热零碳排放;为除碳实现碳中和提供强有力的技术支持;加快建设污染与碳减排一体化规划评估机制,建立健全战略、规划、政策和行动体系,优化碳交易体系。随后特别指出,“碳调峰与碳中和”目标的实现离不开科技创新的支持。最后,强调碳中和不是终点,而是一个重要的里程碑。如果从未来能源的角度来看,“碳调峰和碳中和”目标的意义和历史地位就更容易理解了。
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引用次数: 1
P2P energy trading via public power networks: Practical challenges, emerging solutions, and the way forward 通过公共电网的P2P能源交易:实际的挑战、新兴的解决方案和前进的道路
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-05-10 DOI: 10.1007/s11708-023-0873-9
Yue Zhou, Jianzhong Wu, Wei Gan

Peer-to-peer (P2P) energy trading is an emerging energy supply paradigm where customers with distributed energy resources (DERs) are allowed to directly trade and share electricity with each other. P2P energy trading can facilitate local power and energy balance, thus being a potential way to manage the rapidly increasing number of DERs in net zero transition. It is of great importance to explore P2P energy trading via public power networks, to which most DERs are connected. Despite the extensive research on P2P energy trading, there has been little large-scale commercial deployment in practice across the world. In this paper, the practical challenges of conducting P2P energy trading via public power networks are identified and presented, based on the analysis of a practical Local Virtual Private Networks (LVPNs) case in North Wales, UK. The ongoing efforts and emerging solutions to tackling the challenges are then summarized and critically reviewed. Finally, the way forward for facilitating P2P energy trading via public power networks is proposed.

点对点(P2P)能源交易是一种新兴的能源供应模式,拥有分布式能源资源(der)的客户可以直接相互交易和共享电力。P2P能源交易可以促进当地的电力和能源平衡,从而成为管理净零转型中快速增长的der数量的潜在方法。通过公共电网来探索P2P能源交易具有重要意义,因为公共电网是绝大多数分布式交换机的连接网络。尽管对P2P能源交易进行了广泛的研究,但在世界范围内,大规模的商业应用很少。本文通过对英国北威尔士本地虚拟专用网(lvpn)案例的分析,确定并提出了通过公共电网进行P2P能源交易的实际挑战。然后总结和严格审查正在进行的努力和应对挑战的新解决方案。最后,提出了通过公共电网促进P2P能源交易的发展方向。
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引用次数: 0
Flow and thermal modeling of liquid metal in expanded microchannel heat sink 膨胀微通道散热器中液态金属的流动和热建模
IF 3.1 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-05-10 DOI: 10.1007/s11708-023-0877-5
Mingkuan Zhang, Xudong Zhang, Luna Guo, Xuan Li, Wei Rao

Liquid metal-based microchannel heat sinks (MCHSs) suffer from the low heat capacity of coolant, resulting in an excessive temperature rise of coolant and heat sink when dealing with high-power heat dissipation. In this paper, it was found that expanded space at the top of fins could distribute the heat inside microchannels, reducing the temperature rise of coolant and heat sink. The orthogonal experiments revealed that expanding the top space of channels yielded similar temperature reductions to changing the channel width. The flow and thermal modeling of expanded microchannel heat sink (E-MCHS) were analyzed by both using the 3-dimensional (3D) numerical simulation and the 1-dimensional (1D) thermal resistance model. The fin efficiency of E-MCHS was derived to improve the accuracy of the 1D thermal resistance model. The heat conduction of liquid metal in Z direction and the heat convection between the top surface of fins and the liquid metal could reduce the total thermal resistance (Rt). The above process was effective for microchannels with low channel aspect ratio, low mean velocity (Um) or long heat sink length. The maximum thermal resistance reduction in the example of this paper reached 36.0%. The expanded space endowed the heat sink with lower pressure, which might further reduce the pumping power (P). This rule was feasible both when fins were truncated (h2 < 0, h2 is the height of expanded channel for E-MCHS) and when over plate was raised (h2 > 0).

基于液态金属的微通道散热器(MCHS)存在冷却剂热容量低的问题,导致在处理大功率散热时冷却剂和散热器的温升过高。本文发现,鳍片顶部的扩展空间可以将热量分散到微通道内,从而降低冷却剂和散热器的温升。正交实验表明,扩大通道顶部空间与改变通道宽度的降温效果相似。通过三维(3D)数值模拟和一维(1D)热阻模型,分析了扩展微通道散热器(E-MCHS)的流动和热模型。得出了 E-MCHS 的翅片效率,从而提高了一维热阻模型的精度。液态金属在 Z 方向的热传导以及鳍片顶面与液态金属之间的热对流可降低总热阻(Rt)。上述过程对通道长宽比小、平均速度(Um)低或散热片长度长的微通道有效。在本文的例子中,最大热阻降低率达到了 36.0%。扩大的空间赋予了散热器更低的压力,这可能会进一步降低泵功率(P)。当鳍片被截断时(h2 <0,h2 是 E-MCHS 的扩展通道高度)和当过板升高时(h2 >0),这一规则都是可行的。
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引用次数: 0
A rank-based multiple-choice secretary algorithm for minimising microgrid operating cost under uncertainties 不确定条件下微电网运行成本最小化的基于等级的选择秘书算法
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-04-30 DOI: 10.1007/s11708-023-0874-8
Chunqiu Xia, Wei Li, Xiaomin Chang, Ting Yang, Albert Y. Zomaya

The increasing use of distributed energy resources changes the way to manage the electricity system. Unlike the traditional centralized powered utility, many homes and businesses with local electricity generators have established their own microgrids, which increases the use of renewable energy while introducing a new challenge to the management of the microgrid system from the mismatch and unknown of renewable energy generations, load demands, and dynamic electricity prices. To address this challenge, a rank-based multiple-choice secretary algorithm (RMSA) was proposed for microgrid management, to reduce the microgrid operating cost. Rather than relying on the complete information of future dynamic variables or accurate predictive approaches, a lightweight solution was used to make real-time decisions under uncertainties. The RMSA enables a microgrid to reduce the operating cost by determining the best electricity purchase timing for each task under dynamic pricing. Extensive experiments were conducted on real-world data sets to prove the efficacy of our solution in complex and divergent real-world scenarios.

分布式能源的日益普及改变了电力系统的管理方式。与传统的集中式电力公用事业不同,许多拥有本地发电机的家庭和企业已经建立了自己的微电网,这增加了可再生能源的使用,同时由于可再生能源发电、负荷需求和动态电价的不匹配和未知,给微电网系统的管理带来了新的挑战。为了解决这一问题,提出了一种基于等级的多选择秘书算法(RMSA)用于微电网管理,以降低微电网的运行成本。不依赖于未来动态变量的完整信息或精确的预测方法,而是使用轻量级解决方案在不确定情况下进行实时决策。RMSA通过在动态定价下确定每个任务的最佳购电时间,使微电网能够降低运行成本。在真实世界的数据集上进行了大量的实验,以证明我们的解决方案在复杂和分散的真实世界场景中的有效性。
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引用次数: 0
A comprehensive review of wind power based power system frequency regulation 全面综述了基于风电的电力系统频率调节
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-04-25 DOI: 10.1007/s11708-023-0876-6
Zhang Wen, Liangzhong Yao, Fan Cheng, Jian Xu, Beilin Mao, Rusi Chen

Wind power (WP) is considered as one of the main renewable energy sources (RESs) for future low-carbon and high-cost-efficient power system. However, its low inertia characteristic may threaten the system frequency stability of the power system with a high penetration of WP generation. Thus, the capability of WP participating in the system frequency regulation has become a research hotspot. In this paper, the impact of WP on power system frequency stability is initially presented. In addition, various existing control strategies of WP participating in frequency regulation are reviewed from the wind turbine (WT) level to the wind farm (WF) level, and their performances are compared in terms of operating principles and practical applications. The pros and cons of each control strategy are also discussed. Moreover, the WP combing with energy storage system (ESS) for system frequency regulation is explored. Furthermore, the prospects, future challenges, and solutions of WP participating in power system frequency regulation are summarized.

风力发电(WP)被认为是未来低碳、高性价比电力系统的主要可再生能源之一。然而,其低惯性特性可能会威胁到高渗透光伏发电系统的系统频率稳定性。因此,WP参与系统频率调节的能力成为一个研究热点。本文初步探讨了WP对电力系统频率稳定性的影响。此外,从风力机(WT)级到风电场(WF)级,对现有的各种参与频率调节的WP控制策略进行了综述,并从工作原理和实际应用方面对其性能进行了比较。讨论了每种控制策略的优缺点。在此基础上,探讨了与储能系统(ESS)相结合进行系统频率调节的方法。在此基础上,总结了可再生能源参与电力系统频率调节的前景、未来面临的挑战和解决方案。
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引用次数: 0
A review on technologies with electricity generation potentials using liquified natural gas regasification cold energy 液化天然气再气化冷能发电技术研究进展
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-03-30 DOI: 10.1007/s11708-023-0863-y
Muhammad Tauseef Nasir, Mirae Kim, Jaehwa Lee, Seungho Kim, Kyung Chun Kim

In modern times, worldwide requirements to curb greenhouse gas emissions, and increment in energy demand due to the progress of humanity, have become a serious concern. In such scenarios, the effective and efficient utilization of the liquified natural gas (LNG) regasification cold energy (RCE), in the economically and environmentally viable methods, could present a great opportunity in tackling the core issues related to global warming across the world. In this paper, the technologies that are widely used to harness the LNG RCE for electrical power have been reviewed. The systems incorporating, the Rankine cycles, Stirling engines, Kalina cycles, Brayton cycles, Allam cycles, and fuel cells have been considered. Additionally, the economic and environmental studies apart from the thermal studies have also been reviewed. Moreover, the discussion regarding the systems with respect to the regassification pressure of the LNG has also been provided. The aim of this paper is to provide guidelines for the prospective researchers and policy makers in their decision making.

在现代,世界范围内遏制温室气体排放的要求,以及由于人类的进步而导致的能源需求的增加,已经成为一个严重的问题。在这种情况下,以经济和环境可行的方法有效和高效地利用液化天然气(LNG)再气化冷能(RCE),可能为解决全球变暖相关的核心问题提供一个巨大的机会。本文综述了目前广泛应用于利用LNG RCE发电的技术。系统结合,兰肯循环,斯特林发动机,Kalina循环,布雷顿循环,阿拉姆循环,和燃料电池已被考虑。此外,除热研究外,还对经济和环境研究进行了综述。此外,还提供了关于液化天然气再分类压力的系统的讨论。本文的目的是为未来的研究人员和政策制定者提供决策指南。
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引用次数: 3
Operando modeling and measurements: Powerful tools for revealing the mechanism of alkali carbonate-based sorbents for CO2 capture in real conditions Operando建模和测量:在真实条件下揭示碱碳酸基吸附剂捕获二氧化碳的机制的强大工具
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-03-21 DOI: 10.1007/s11708-023-0872-x
Tianyi Cai, Mengshi Wang, Xiaoping Chen, Ye Wu, Jiliang Ma, Wu Zhou

Alkali carbonate-based sorbents (ACSs), including Na2CO3- and K2CO3-based sorbents, are promising for CO2 capture. However, the complex sorbent components and operation conditions lead to the versatile kinetics of CO2 sorption on these sorbents. This paper proposed that operando modeling and measurements are powerful tools to understand the mechanism of sorbents in real operating conditions, facilitating the sorbent development, reactor design, and operation parameter optimization. It reviewed the theoretical simulation achievements during the development of ACSs. It elucidated the findings obtained by utilizing density functional theory (DFT) calculations, ab initio molecular dynamics (AIMD) simulations, and classical molecular dynamics (CMD) simulations as well. The hygroscopicity of sorbent and the humidity of gas flow are crucial to shifting the carbonation reaction from the gas—solid mode to the gas—liquid mode, boosting the kinetics. Moreover, it briefly introduced a machine learning (ML) approach as a promising method to aid sorbent design. Furthermore, it demonstrated a conceptual compact operando measurement system in order to understand the behavior of ACSs in the real operation process. The proposed measurement system includes a micro fluidized-bed (MFB) reactor for kinetic analysis, a multi-camera sub-system for 3D particle movement tracking, and a combined Raman and IR sub-system for solid/gas components and temperature monitoring. It is believed that this system is useful to evaluate the real-time sorbent performance, validating the theoretical prediction and promoting the industrial scale-up of ACSs for CO2 capture.

碱碳酸盐基吸附剂(ACSs),包括Na2CO3-和k2co3 -基吸附剂,是很有前途的CO2捕获。然而,复杂的吸附剂组分和操作条件导致这些吸附剂吸附CO2的动力学多变。本文提出,操作模拟和测量是了解吸附剂在实际操作条件下的作用机理的有力工具,有助于吸附剂的开发、反应器设计和操作参数优化。综述了ACSs研制过程中的理论仿真成果。阐述了密度泛函理论(DFT)计算、从头算分子动力学(AIMD)模拟和经典分子动力学(CMD)模拟得到的结果。吸湿剂的吸湿性和气流的湿度是将碳酸化反应由气固模式转变为气液模式,提高反应动力学的关键。此外,它简要地介绍了机器学习(ML)方法作为一种有前途的方法来帮助吸附剂设计。此外,为了了解ACSs在实际操作过程中的行为,它展示了一个概念紧凑的操作测量系统。该测量系统包括一个用于动力学分析的微流化床(MFB)反应器,一个用于3D粒子运动跟踪的多摄像头子系统,以及一个用于固体/气体组分和温度监测的组合拉曼和红外子系统。该系统可用于实时评价吸附性能,验证理论预测,促进ACSs捕集CO2的工业规模。
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引用次数: 1
CO2, N2, and CO2/N2 mixed gas injection for enhanced shale gas recovery and CO2 geological storage 注CO2、N2和CO2/N2混合气,提高页岩气采收率和二氧化碳地质封存
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-02-28 DOI: 10.1007/s11708-023-0865-9
Jianfa Wu, Haoran Hu, Cheng Chang, Deliang Zhang, Jian Zhang, Shengxian Zhao, Bo Wang, Qiushi Zhang, Yiming Chen, Fanhua Zeng

In this work, using fractured shale cores, isothermal adsorption experiments and core flooding tests were conducted to investigate the performance of injecting different gases to enhance shale gas recovery and CO2 geological storage efficiency under real reservoir conditions. The adsorption process of shale to different gases was in agreement with the extended-Langmuir model, and the adsorption capacity of CO2 was the largest, followed by CH4, and that of N2 was the smallest of the three pure gases. In addition, when the CO2 concentration in the mixed gas exceeded 50%, the adsorption capacity of the mixed gas was greater than that of CH4, and had a strong competitive adsorption effect. For the core flooding tests, pure gas injection showed that the breakthrough time of CO2 was longer than that of N2, and the CH4 recovery factor at the breakthrough time (left({{R_{{rm{C}}{{rm{H}}_4}}}} right)) was also higher than that of N2. The ({R_{{rm{C}}{{rm{H}}_4}}}) of CO2 gas injection was approximately 44.09%, while the ({R_{{rm{C}}{{rm{H}}_4}}}) of N2 was only 31.63%. For CO2/N2 mixed gas injection, with the increase of CO2 concentration, the ({R_{{rm{C}}{{rm{H}}_4}}}) increased, and the ({R_{{rm{C}}{{rm{H}}_4}}}) for mixed gas CO2/N2 = 8:2 was close to that of pure CO2, about 40.24%. Moreover, the breakthrough time of N2 in mixed gas was not much different from that when pure N2 was injected, while the breakthrough time of CO2 was prolonged, which indicated that with the increase of N2 concentration in the mixed gas, the breakthrough time of CO2 could be extended. Furthermore, an abnormal surge of N2 concentration in the produced gas was observed after N2 breakthrough. In regards to CO2 storage efficiency (left({{S_{{rm{storage - C}}{{rm{O}}_2}}}} right)), as the CO2 concentration increased, ({S_{{rm{storage - C}}{{rm{O}}_2}}}) also increased. The ({S_{{rm{storage - C}}{{rm{O}}_2}}}) of the pure CO2 gas injection was about 35.96%, while for mixed gas CO2/N2 = 8:2, ({S_{{rm{storage - C}}{{rm{O}}_2}}}) was about 32.28%.

本文采用裂缝型页岩岩心,通过等温吸附实验和岩心驱油试验,研究了在真实储层条件下注入不同气体提高页岩气采收率和CO2地质储气效率的效果。页岩对不同气体的吸附过程符合扩展langmuir模型,3种纯气体中CO2吸附量最大,CH4次之,N2吸附量最小。此外,当混合气体中的CO2浓度超过50%, the adsorption capacity of the mixed gas was greater than that of CH4, and had a strong competitive adsorption effect. For the core flooding tests, pure gas injection showed that the breakthrough time of CO2 was longer than that of N2, and the CH4 recovery factor at the breakthrough time (left({{R_{{rm{C}}{{rm{H}}_4}}}} right)) was also higher than that of N2. The ({R_{{rm{C}}{{rm{H}}_4}}}) of CO2 gas injection was approximately 44.09%, while the ({R_{{rm{C}}{{rm{H}}_4}}}) of N2 was only 31.63%. For CO2/N2 mixed gas injection, with the increase of CO2 concentration, the ({R_{{rm{C}}{{rm{H}}_4}}}) increased, and the ({R_{{rm{C}}{{rm{H}}_4}}}) for mixed gas CO2/N2 = 8:2 was close to that of pure CO2, about 40.24%. Moreover, the breakthrough time of N2 in mixed gas was not much different from that when pure N2 was injected, while the breakthrough time of CO2 was prolonged, which indicated that with the increase of N2 concentration in the mixed gas, the breakthrough time of CO2 could be extended. Furthermore, an abnormal surge of N2 concentration in the produced gas was observed after N2 breakthrough. In regards to CO2 storage efficiency (left({{S_{{rm{storage - C}}{{rm{O}}_2}}}} right)), as the CO2 concentration increased, ({S_{{rm{storage - C}}{{rm{O}}_2}}}) also increased. The ({S_{{rm{storage - C}}{{rm{O}}_2}}}) of the pure CO2 gas injection was about 35.96%, while for mixed gas CO2/N2 = 8:2, ({S_{{rm{storage - C}}{{rm{O}}_2}}}) was about 32.28%.
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引用次数: 0
Enhanced performance of oxygen vacancies on CO2 adsorption and activation over different phases of ZrO2 氧空位对不同相ZrO2的CO2吸附和活化性能的增强
IF 2.9 4区 工程技术 Q3 ENERGY & FUELS Pub Date : 2023-02-28 DOI: 10.1007/s11708-023-0867-7
Juntian Niu, Cunxin Zhang, Haiyu Liu, Yan Jin, Riguang Zhang

The effect of oxygen vacancies on the adsorption and activation of CO2 on the surface of different phases of ZrO2 is investigated by density functional theory (DFT) calculations. The calculations show that the oxygen vacancies contribute greatly to both the adsorption and activation of CO2. The adsorption energy of CO2 on the c-ZrO2, t-ZrO2 and, m-ZrO2 surfaces is enhanced to 5, 4, and 3 folds with the help of oxygen vacancies, respectively. Moreover, the energy barrier of CO2 dissociation on the defective surfaces of c-ZrO2, t-ZrO2, and m-ZrO2 is reduced to 1/2, 1/4, and 1/5 of the perfect surface with the assistance of oxygen vacancies. Furthermore, the activation of CO2 on the ZrO2 surface where oxygen vacancies are present, and changes from an endothermic reaction to an exothermic reaction. This finding demonstrates that the presence of oxygen vacancies promotes the activation of CO2 both kinetically and thermodynamically. These results could provide guidance for the high-efficient utilization of CO2 at an atomic scale.

利用密度泛函理论(DFT)计算研究了氧空位对ZrO2不同相表面CO2吸附和活化的影响。计算表明,氧空位对CO2的吸附和活化都有很大的作用。在氧空位的作用下,CO2在c-ZrO2、t-ZrO2和m-ZrO2表面的吸附能分别提高到5倍、4倍和3倍。此外,在氧空位的帮助下,c-ZrO2、t-ZrO2和m-ZrO2缺陷表面的CO2解离能垒分别降低到完美表面的1/2、1/4和1/5。此外,CO2在存在氧空位的ZrO2表面活化,并由吸热反应转变为放热反应。这一发现表明,氧空位的存在促进了CO2的动力学和热力学活化。这些结果可为二氧化碳在原子尺度上的高效利用提供指导。
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引用次数: 3
期刊
Frontiers in Energy
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