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

Yue PENG, Junhua LI

Frontiers of Environmental Science & Engineering 2013, Volume 7, Issue 3,   Pages 403-411 doi: 10.1007/s11783-013-0491-6

Abstract: to the environment, the ammonia adsorption on graphene or graphene oxide (GO) was investigated using first-principles

Keywords： 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

Frontiers of Environmental Science & Engineering 2018, Volume 12, Issue 2, doi: 10.1007/s11783-018-1007-1

Abstract: First-principles calculations were performed to investigate the mechanism of Hg adsorption and oxidation

Keywords： 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

Frontiers of Chemical Science and Engineering 2020, Volume 14, Issue 6,   Pages 1052-1064 doi: 10.1007/s11705-019-1908-y

Abstract: carbide (WC)(0001) surface is systematically investigated using periodic density functional theory (DFT) calculationsThe DFT calculations indicate that the rupture of the initial C–H bond promotes the decomposition of

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

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First-Principles Study of Lithium and Sodium Atoms Intercalation in Fluorinated Graphite Article

Fengya Rao, Zhiqiang Wang, Bo Xu, Liquan Chen, Chuying Ouyang

Engineering 2015, Volume 1, Issue 2,   Pages 243-246 doi: 10.15302/J-ENG-2015039

Abstract: of fluorinated graphite (CFx) upon the Li/Na intercalation has been studied by first-principlescalculations.

Keywords： first-principles     Li/Na rechargeable batteries     fluorinated graphite    

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Nanostructural thermoelectric materials and their performance

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

Frontiers in Energy 2018, Volume 12, Issue 1,   Pages 97-108 doi: 10.1007/s11708-018-0543-5

Abstract: The combination of experimental fabrication and first-principles prediction significantly promotes the

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

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First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Review

John S. Tse

Engineering 2019, Volume 5, Issue 3,   Pages 421-433 doi: 10.1016/j.eng.2019.01.008

Abstract: This survey is limited to the application of the first-principles molecular dynamics (FPMD) method to

Keywords： High pressure     High temperature     Earth mantle     Molecular dynamics     Density functional method     Transport properties     Chemical reactivity    

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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

Frontiers in Energy 2022, Volume 16, Issue 4,   Pages 581-594 doi: 10.1007/s11708-022-0831-y

Abstract: sub>x)3 under mechanical deformation is systematically investigated using the first-principlecalculations and the Boltzmann transport theory.

Keywords： inorganic metal halide perovskites     mechanical deformation     thermoelectrics     first-principle calculations    

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

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 9, doi: 10.1007/s11783-023-1713-1

Abstract:

● Synergistic removal of carbamazepine (CBZ) was obtained in the FeS-S2O82– process.

Keywords： FeS     S2O82–     Carbamazepine     DFT calculations     Degradation routes    

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HARNESSING ECOLOGICAL PRINCIPLES AND PHYSIOLOGIC MECHANISMS IN DIVERSIFYING AGRICULTURAL SYSTEMS FOR

Frontiers of Agricultural Science and Engineering 2022, Volume 9, Issue 2,   Pages 214-237 doi: 10.15302/J-FASE-2021437

Abstract: biodiversity declines plus mitigating and adapting to climate change, there is a drive to embed ecological principleshighlight the research performed in Scotland over the past 5 years into the impact of the use of ecological principlesWe highlight the example of intercropping with legumes to deliver sustainability through ecological principles

Keywords： diversification / ecological principles / legumes / plant management / soil management / soil ecosystem    

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

Quanyuan WEI, Yongshui QU, Tianwei TAN

Frontiers of Chemical Science and Engineering 2011, Volume 5, Issue 3,   Pages 355-361 doi: 10.1007/s11705-010-0567-9

Abstract: 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.

Keywords： 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

Frontiers of Mechanical Engineering 2018, Volume 13, Issue 2,   Pages 121-136 doi: 10.1007/s11465-018-0483-0

Abstract: In this paper, we formulate the design and operational principles for RMSs, and provide a state-of-the-artreview of the design and operations methodologies of RMSs according to these principles.

Keywords： reconfigurable manufacturing systems     responsiveness     intelligent manufacturing    

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China Launched the First Wastewater Resource Recovery Factory in Yixing

Frontiers of Environmental Science & Engineering 2022, Volume 16, Issue 1, doi: 10.1007/s11783-021-1496-1

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Materials Design on the Origin of Gap States in a High-κ/GaAs Interface Article

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

Engineering 2015, Volume 1, Issue 3,   Pages 372-377 doi: 10.15302/J-ENG-2015052

Abstract: Here, we utilize first-principle calculations to investigate the interface between HfO2 and

Keywords： high-mobility device     high-&kappa     /III-V interface     interfacial gap states     first-principle calculations    

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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

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 3,   Pages 405-413 doi: 10.1007/s11705-017-1615-5

Abstract: what are the relevant physical properties of the polymer matrix and of the penetrants required by the calculationsThe procedure followed for permeability calculations leads also to clear correlations between permeabilityand physical properties of both polymer and penetrant, based on which pure predictive calculations are

Keywords： solubility     permeability     glassy polymers     NELF model     diffusion    

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

Bernard VANLAUWE, Achim DOBERMANN

Frontiers of Agricultural Science and Engineering 2020, Volume 7, Issue 4,   Pages 376-382 doi: 10.15302/J-FASE-2020351

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Title Author Date Type Operation

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

Yue PENG, Junhua LI

Journal Article

New insights into mercury removal mechanism on CeO

Ling Li, Yu He, Xia Lu

Journal Article

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

Jinhua Zhang, Yuanbin She

Journal Article

First-Principles Study of Lithium and Sodium Atoms Intercalation in Fluorinated Graphite

Fengya Rao, Zhiqiang Wang, Bo Xu, Liquan Chen, Chuying Ouyang

Journal Article

Nanostructural thermoelectric materials and their performance

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

Journal Article

First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under

John S. Tse

Journal Article

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

Journal Article

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

Journal Article

HARNESSING ECOLOGICAL PRINCIPLES AND PHYSIOLOGIC MECHANISMS IN DIVERSIFYING AGRICULTURAL SYSTEMS FOR

Journal Article

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

Quanyuan WEI, Yongshui QU, Tianwei TAN

Journal Article

Reconfigurable manufacturing systems: Principles, design, and future trends

Yoram KOREN, Xi GU, Weihong GUO

Journal Article

China Launched the First Wastewater Resource Recovery Factory in Yixing

Journal Article

Materials Design on the Origin of Gap States in a High-κ/GaAs Interface

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

Journal Article

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

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

Journal Article

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

Bernard VANLAUWE, Achim DOBERMANN

Journal Article