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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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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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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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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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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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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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Sustainable intensification of agriculture in sub-Saharan Africa: first things first!

Bernard VANLAUWE, Achim DOBERMANN

《农业科学与工程前沿（英文）》 2020年第7卷第4期页码 376-382 doi: 10.15302/J-FASE-2020351

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Ceramic water filter for point-of-use water treatment in developing countries: Principles, challenges

Haiyan Yang, Shangping Xu, Derek E. Chitwood, Yin Wang

《环境科学与工程前沿（英文）》 2020年第14卷第5期 doi: 10.1007/s11783-020-1254-9

摘要： • CWF is a sustainable POU water treatment method for developing areas. • CWF manufacturing process is critical for its filtration performance. • Simultaneous increase of flow rate and pathogen removal is a challenge. • Control of pore size distribution holds promises to improve CWF efficiency. • Novel coatings of CWFs are a promising method to improve contaminant removal. Drinking water source contamination poses a great threat to human health in developing countries. Point-of-use (POU) water treatment techniques, which improve drinking water quality at the household level, offer an affordable and convenient way to obtain safe drinking water and thus can reduce the outbreaks of waterborne diseases. Ceramic water filters (CWFs), fabricated from locally sourced materials and manufactured by local labor, are one of the most socially acceptable POU water treatment technologies because of their effectiveness, low-cost and ease of use. This review concisely summarizes the critical factors that influence the performance of CWFs, including (1) CWF manufacturing process (raw material selection, firing process, silver impregnation), and (2) source water quality. Then, an in-depth discussion is presented with emphasis on key research efforts to address two major challenges of conventional CWFs, including (1) simultaneous increase of filter flow rate and bacterial removal efficiency, and (2) removal of various concerning pollutants, such as viruses and metal(loid)s. To promote the application of CWFs, future research directions can focus on: (1) investigation of pore size distribution and pore structure to achieve higher flow rates and effective pathogen removal by elucidating pathogen transport in porous ceramic and adjusting manufacture parameters; and (2) exploration of new surface modification approaches with enhanced interaction between a variety of contaminants and ceramic surfaces.

关键词： Point-of-use water treatment Ceramic water filter Bacterial removal Surface modification Water quality

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Advancing ion-exchange membranes to ion-selective membranes: principles, status, and opportunities

《环境科学与工程前沿（英文）》 2023年第17卷第2期 doi: 10.1007/s11783-023-1625-0

摘要：

● IEM ion/ion selectivities of charge, valence, & specific ion are critically assessed.

关键词： Ion-exchange membranes Selectivity Separations

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Synthetically engineered microbes reveal interesting principles of cooperation

Michael D. Dressler,Corey J. Clark,Chelsea A. Thachettu,Yasmine Zakaria,Omar Tonsi Eldakar,Robert P. Smith

《化学科学与工程前沿（英文）》 2017年第11卷第1期页码 3-14 doi: 10.1007/s11705-016-1605-z

摘要： Cooperation is ubiquitous in biological systems. However, if natural selection favors traits that confer an advantage to one individual over another, then helping others would be paradoxical. Nevertheless, cooperation persists and is critical in maintaining homeostasis in systems ranging from populations of bacteria to groupings of mammals. Developing an understanding of the dynamics and mechanisms by which cooperation operates is critical in understanding ecological and evolutionary relationships. Over the past decade, synthetic biology has emerged as a powerful tool to study social dynamics. By engineering rationally controlled and modulatable behavior into microbes, we have increased our overall understanding of how cooperation enhances, or conversely constrains, populations. Furthermore, it has increased our understanding of how cooperation is maintained within populations, which may provide a useful framework to influence populations by altering cooperation. As many bacterial pathogens require cooperation to infect the host and survive, the principles developed using synthetic biology offer promise of developing novel tools and strategies to treat infections, which may reduce the use of antimicrobial agents. Overall, the use of engineered cooperative microbes has allowed the field to verify existing, and develop novel, theories that may govern cooperative behaviors at all levels of biology.

关键词： synthetic biology engineered bacteria cooperation cheater quorum sensing

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The First Attempt for Accounts of Environmental Chemistry and Technology Research

Jinyong Liu, Yin Wang, Haoran Wei

《环境科学与工程前沿（英文）》 2020年第14卷第5期 doi: 10.1007/s11783-020-1270-9

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中国人工智能的伦理原则及其治理技术发展 Review

吴文峻,黄铁军,龚克

《工程（英文）》 2020年第6卷第3期页码 302-309 doi: 10.1016/j.eng.2019.12.015

摘要：

伦理原则和治理技术对于人工智能（AI）的健康和可持续发展至关重要。为了实现AI造福人类社会这一长期目标，中国政府、研究机构和企业已经发布了AI的伦理原则，并启动了研究AI治理技术的项目。本文对这些工作进行了综述，并着重介绍了中国在这一领域的初步成果。此外，本文总结了AI治理研究中所面临的主要挑战，并讨论了未来的研究方向。

关键词：人工智能伦理，人工智能治理技术，机器学习，隐私，安全，公平

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标题作者时间类型操作

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

Yue PENG, Junhua LI

期刊论文

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

Jinhua Zhang, Yuanbin She

期刊论文

氟化石墨嵌锂和嵌钠行为的第一性原理研究

饶凤雅,王志强,徐波,陈立泉,欧阳楚英

期刊论文