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Ammonia adsorption on graphene and graphene oxide: a first-principles study

Yue PENG, Junhua LI

《环境科学与工程前沿（英文）》 2013年第7卷第3期页码 403-411 doi: 10.1007/s11783-013-0491-6

摘要： Motivated by the recent realization of graphene sensor to detect gas molecules that are harmful to the environment, the ammonia adsorption on graphene or graphene oxide (GO) was investigated using first-principles calculation. The optimal adsorption and orientation of the NH molecules on the graphene surfaces were determined, and the adsorption energies ( ) as well as the Mulliken charge transfers of NH were calculated. The for the graphene are small and seem to be independent of the sites and orientations. The surface epoxy or hydroxyl groups can promote the adsorption of NH on the GO; the enhancement of the for the hydroxyl groups is greater than that for the epoxy groups on the surface. The charge transfers from the molecule to the surfaces also exhibit the same trend. The Br?nsted acid sites and Lewis acid sites could stably exist on the GO with surface hydroxyl groups and on the basal, respectively.

关键词： graphene oxide first-principles calculations NH₃ adsorption

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New insights into mercury removal mechanism on CeO

Ling Li, Yu He, Xia Lu

《环境科学与工程前沿（英文）》 2018年第12卷第2期 doi: 10.1007/s11783-018-1007-1

摘要： First-principles calculations were performed to investigate the mechanism of Hg adsorption and oxidation on CeO (111). Surface oxygen activated by the reduction of Ce to Ce was vital to Hg adsorption and oxidation processes. Hg was fully oxidized by the surface lattice oxygen on CeO (111), without using any other oxidizing agents. HCl could dissociate and react with the Hg adatom on CeO (111) to form adsorbed Hg–Cl or Cl–Hg–Cl groups, which promoted the desorption of oxidized Hg and prevented CeO catalyst deactivation. In contrast, O–H and H–O–H groups formed during HCl adsorption consumed the active surface oxygen and prohibited Hg oxidation. The consumed surface oxygen was replenished by adding O into the flue gas. We proposed that oxidized Hg desorption and maintenance of sufficient active surface oxygen were the rate-determining steps of Hg removal on CeO -based catalysts. We believe that our thorough understanding and new insights into the mechanism of the Hg removal process will help provide guidelines for developing novel CeO -based catalysts and enhance the Hg removal efficiency.

关键词： Elemental mercury removal Surface adsorption Ceria First-principles calculations

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Mechanism of methanol decomposition on the Pd/WC(0001) surface unveiled by first-principles calculations

Jinhua Zhang, Yuanbin She

《化学科学与工程前沿（英文）》 2020年第14卷第6期页码 1052-1064 doi: 10.1007/s11705-019-1908-y

摘要： In this study, the decomposition of methanol into the CO and H species on the Pd/tungsten carbide (WC)(0001) surface is systematically investigated using periodic density functional theory (DFT) calculations. The possible reaction pathways and intermediates are determined. The results reveal that saturated molecules, i.e., methanol and formaldehyde, adsorb weakly on the Pd/WC(0001) surface. Both CO and H prefer three-fold sites, with adsorption energies of ‒1.51 and ‒2.67 eV, respectively. On the other hand, CH O stably binds at three-fold and bridge sites, with an adsorption energy of ‒2.58 eV. However, most of the other intermediates tend to adsorb to the surface with the carbon and oxygen atoms in their sp and hydroxyl-like configurations, respectively. Hence, the C atom of CH OH preferentially attaches to the top sites, CHOH and CH O adsorb at the bridge sites, while COH and CHO occupy the three-fold sites. The DFT calculations indicate that the rupture of the initial C–H bond promotes the decomposition of CH OH and CH OH, whereas in the case of CHOH, O–H bond scission is favored over the C–H bond rupture. Thus, the most probable methanol decomposition pathway on the Pd/WC(0001) surface is CH OH → CH OH → -CHOH → CHO → CO. The present study demonstrates that the synergistic effect of WC (as carrier) and Pd (as catalyst) alters the CH OH decomposition pathway and reduces the noble metal utilization.

关键词： density functional theory methanol direct methanol fuel cells WC(0001)-supported Pd monolayer decomposition mechanism

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氟化石墨嵌锂和嵌钠行为的第一性原理研究 Article

饶凤雅,王志强,徐波,陈立泉,欧阳楚英

《工程（英文）》 2015年第1卷第2期页码 243-246 doi: 10.15302/J-ENG-2015039

摘要：

通过第一性原理计算研究了嵌入锂/钠后氟化石墨结构的演化过程。计算考虑了单层氟化石墨上和体相氟化石墨中的锂/钠嵌入。与锂的嵌入相比，将钠嵌入氟化石墨 (CF) 正极中所表现的循环性能更好，这是因为锂–氟间相互作用和钠–氟间相互作用的强度和特点不同。锂和氟之间的相互作用与钠和氟之间的相互作用相比更强且更集中。这种锂–氟之间强烈的库仑吸引作用破坏了F—C，并将氟原子拔出，从而导致在锂嵌入过程中形成单层石墨烯。

关键词：第一性原理锂/钠可充电电池氟化石墨

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Nanostructural thermoelectric materials and their performance

Kai-Xuan CHEN, Min-Shan LI, Dong-Chuan MO, Shu-Shen LYU

《能源前沿（英文）》 2018年第12卷第1期页码 97-108 doi: 10.1007/s11708-018-0543-5

摘要： In this review, an attempt was made to introduce the traditional concepts and materials in thermoelectric application and the recent development in searching high-performance thermoelectric materials. Due to the use of nanostructural engineering, thermoelectric materials with a high figure of merit are designed, leading to their blooming application in the energy field. One dimensional nanotubes and nanoribbons, two-dimensional planner structures, nanocomposites, and heterostructures were summarized. In addition, the state-of-the-art theoretical calculation in the prediction of thermoelectric materials was also reviewed, including the molecular dynamics (MD), Boltzmann transport equation, and non-equilibrium Green’s function. The combination of experimental fabrication and first-principles prediction significantly promotes the discovery of new promising candidates in the thermoelectric field.

关键词： nanostructural low-dimensional thermoelectric material figure of merit first-principles

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极端条件下材料化学和输运性质的第一原理研究 Review

John S. Tse

《工程（英文）》 2019年第5卷第3期页码 421-433 doi: 10.1016/j.eng.2019.01.008

摘要：本文回顾了用于预测极端条件下材料性质的最新计算技术，本研究仅限于应用第一原理分子动力学（first principle molecular dynamics, FPMD）方法研究与地球科学相关的化学和热力学输运过程

关键词：高压高温地幔分子动力学密度泛函方法输运性质化学反应

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High performance solid-state thermoelectric energy conversion via inorganic metal halide perovskites under tailored mechanical deformation

Lifu YAN, Lingling ZHAO, Guiting YANG, Shichao LIU, Yang LIU, Shangchao LIN

《能源前沿（英文）》 2022年第16卷第4期页码 581-594 doi: 10.1007/s11708-022-0831-y

摘要： Solid-state thermoelectric energy conversion devices attract broad research interests because of their great promises in waste heat recycling, space power generation, deep water power generation, and temperature control, but the search for essential thermoelectric materials with high performance still remains a great challenge. As an emerging low cost, solution-processed thermoelectric material, inorganic metal halide perovskites CsPb(I_1–xBr_x)₃ under mechanical deformation is systematically investigated using the first-principle calculations and the Boltzmann transport theory. It is demonstrated that halogen mixing and mechanical deformation are efficient methods to tailor electronic structures and charge transport properties in CsPb(I_1–xBr_x)₃ synergistically. Halogen mixing leads to band splitting and anisotropic charge transport due to symmetry-breaking-induced intrinsic strains. Such band splitting reconstructs the band edge and can decrease the charge carrier effective mass, leading to excellent charge transport properties. Mechanical deformation can further push the orbital energies apart from each other in a more controllable manner, surpassing the impact from intrinsic strains. Both anisotropic charge transport properties andZT values are sensitive to the direction and magnitude of strain, showing a wide range of variation from 20% to 400% (with a ZT value of up to 1.85) compared with unstrained cases. The power generation efficiency of the thermoelectric device can reach as high as approximately 12% using mixed halide perovskites under tailored mechanical deformation when the heat-source is at 500 K and the cold side is maintained at 300 K, surpassing the performance of many existing bulk thermoelectric materials.

关键词： inorganic metal halide perovskites mechanical deformation thermoelectrics first-principle calculations Boltzmann transport theory

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Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFT calculations

《环境科学与工程前沿（英文）》 2023年第17卷第9期 doi: 10.1007/s11783-023-1713-1

摘要：

● Synergistic removal of carbamazepine (CBZ) was obtained in the FeS-S₂O₈^2– process.

关键词： FeS S₂O₈^2– Carbamazepine DFT calculations Degradation routes

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HARNESSING ECOLOGICAL PRINCIPLES AND PHYSIOLOGIC MECHANISMS IN DIVERSIFYING AGRICULTURAL SYSTEMS FOR

《农业科学与工程前沿（英文）》 2022年第9卷第2期页码 214-237 doi: 10.15302/J-FASE-2021437

摘要：

To achieve the triple challenge of food security, reversing biodiversity declines plus mitigating and adapting to climate change, there is a drive to embed ecological principles into agricultural, value-chain practices and decision-making. By diversifying cropping systems at several scales there is potential to decrease reliance on inputs, provide resilience to abiotic and biotic stress, enhance plant, microbe and animal biodiversity, and mitigate against climate change. In this review we highlight the research performed in Scotland over the past 5 years into the impact of the use of ecological principles in agriculture on sustainability, resilience and provision of ecosystem functions. We demonstrate that diversification of the system can enhance ecosystem functions. Soil and plant management interventions, including nature-based solutions, can also enhance soil quality and utilization of legacy nutrients. Additionally, this is facilitated by greater reliance on soil biological processes and trophic interactions. We highlight the example of intercropping with legumes to deliver sustainability through ecological principles and use legumes as an exemplar of the innovation. We conclude that there are many effective interventions that can be made to deliver resilient, sustainable, and diverse agroecosystems for crop and food production, and these may be applicable in any agroecosystem.

关键词： diversification / ecological principles / legumes / plant management / soil management / soil ecosystem services

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Mass and heat balance calculations and economic evaluation of an innovative biomass pyrolysis project

Quanyuan WEI, Yongshui QU, Tianwei TAN

《化学科学与工程前沿（英文）》 2011年第5卷第3期页码 355-361 doi: 10.1007/s11705-010-0567-9

摘要： Biomass can be converted into flammable gas, charcoal, wood vinegar, wood tar oil and noncombustible materials with thermo-chemical pyrolysis reactions. Many factors influence these processes, such as the properties of the raw materials, and temperature control and these will affect the products that are produced. Based on the data from a straw pyrolysis demonstration project, the mass and heat balance of the biomass pyrolysis process were analyzed. The statistical product and service solutions (SPSS) statistical method was used to analyze the data which were monitored on-site. A cost-benefit analysis was then used to study the viability of commercializing the project. The analysis included net present value, internal rate of return and investment payback period. These results showed that the straw pyrolysis project has little risk, and will produce remarkable economic benefits.

关键词： mass balance heat balance biomass pyrolysis economic benefit

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Reconfigurable manufacturing systems: Principles, design, and future trends

Yoram KOREN, Xi GU, Weihong GUO

《机械工程前沿（英文）》 2018年第13卷第2期页码 121-136 doi: 10.1007/s11465-018-0483-0

摘要：

Reconfigurable manufacturing systems (RMSs), which possess the advantages of both dedicated serial lines and flexible manufacturing systems, were introduced in the mid-1990s to address the challenges initiated by globalization. The principal goal of an RMS is to enhance the responsiveness of manufacturing systems to unforeseen changes in product demand. RMSs are cost-effective because they boost productivity, and increase the lifetime of the manufacturing system. Because of the many streams in which a product may be produced on an RMS, maintaining product precision in an RMS is a challenge. But the experience with RMS in the last 20 years indicates that product quality can be definitely maintained by inserting in-line inspection stations. In this paper, we formulate the design and operational principles for RMSs, and provide a state-of-the-art review of the design and operations methodologies of RMSs according to these principles. Finally, we propose future research directions, and deliberate on how recent intelligent manufacturing technologies may advance the design and operations of RMSs.

关键词： reconfigurable manufacturing systems responsiveness intelligent manufacturing

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China Launched the First Wastewater Resource Recovery Factory in Yixing

《环境科学与工程前沿（英文）》 2022年第16卷第1期 doi: 10.1007/s11783-021-1496-1

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基于高κ/GaAs界面态起源的材料设计 Article

Weichao Wang,Cheng Gong,Ka Xiong,Santosh K.C.,Robert M. Wallace,Kyeongjae Cho

《工程（英文）》 2015年第1卷第3期页码 372-377 doi: 10.15302/J-ENG-2015052

摘要：

为了满足微电子器件不断扩展到更小尺寸的需求，SiO₂栅极介电层被高介电常量材料Hf(Zr)O₂所替代，以尽可能减少流过介电薄膜的漏电流。然而，与高介电常量 (高κ) 电介质连接时，传统Si通道中的电子迁移率由于库仑散射、表面粗糙度散射、远程声子散射和介电电荷捕获而有所下降。III-V和Ge是两个有希望的候选材料，其迁移率均优于Si。尽管如此，与Si基界面相比，Hf(Zr)O₂/III-V(Ge) 的界面结合更为复杂。成功制造高质量器件关键在于优化器件界面设计时对Hf(Zr)O₂/III-V(Ge) 界面结合结构的理解与设计。因此，从原子尺度准确了解界面结合与界面态形成的机制变得尤为重要。在本文中，笔者利用第一性原理计算方法，对HfO₂与GaAs之间的界面性质进行了研究。结果表明，隙间态主要由As—As二聚物键合、Ga部分氧化( 在3+和1+之间) 和Ga—悬挂键贡献。这些研究成果能为最优化界面钝化提供重要的指导意见。

关键词：高迁移率器件高&kappa /III-V界面界面态第一性原理计算方法

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Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

《化学科学与工程前沿（英文）》 2017年第11卷第3期页码 405-413 doi: 10.1007/s11705-017-1615-5

摘要： The possibility to evaluate in a predictive way the relevant transport properties of low molecular weight species, both gases and vapors, in glassy polymeric membranes is inspected in detail, with particular attention to the methods recently developed based on solid thermodynamic basis. The solubility of pure and mixed gases, diffusivity and permeability of single gases in polymer glasses are examined, considering in particular poly(2,6-dimethyl-1,4-phenylene oxide) as a relevant test case. The procedure clearly indicates what are the relevant physical properties of the polymer matrix and of the penetrants required by the calculations, which can be obtained experimentally through independent measurements. For gas and vapor solubility, the comparison with direct experimental data for mixed gases points out also the ability to account for the significant variations that solubility-selectivity experiences upon variations of pressure and/or feed composition. For gas and vapor permeability, the comparison with direct experimental data shows the possibility to account for the various different trends observed experimentally as penetrant pressure is increased, including the so-called plasticization behavior. The procedure followed for permeability calculations leads also to clear correlations between permeability and physical properties of both polymer and penetrant, based on which pure predictive calculations are reliably made.

关键词： solubility permeability glassy polymers NELF model diffusion