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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    

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: 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.

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

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-principles

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

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    

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    

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    

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    

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    

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

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

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

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

Frontiers of Environmental Science & Engineering 2020, Volume 14, Issue 5, doi: 10.1007/s11783-020-1254-9

Abstract: • 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.

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

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

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 2, doi: 10.1007/s11783-023-1625-0

Abstract:

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

Keywords: Ion-exchange membranes     Selectivity     Separations    

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

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 1,   Pages 3-14 doi: 10.1007/s11705-016-1605-z

Abstract: As many bacterial pathogens require cooperation to infect the host and survive, the principles developed

Keywords: synthetic biology     engineered bacteria     cooperation     cheater     quorum sensing    

The First Attempt for Accounts of Environmental Chemistry and Technology Research

Jinyong Liu, Yin Wang, Haoran Wei

Frontiers of Environmental Science & Engineering 2020, Volume 14, Issue 5, doi: 10.1007/s11783-020-1270-9

Ethical Principles and Governance Technology Development of AI in China Review

Wenjun Wu, Tiejun Huang, Ke Gong

Engineering 2020, Volume 6, Issue 3,   Pages 302-309 doi: 10.1016/j.eng.2019.12.015

Abstract: , governments, research organizations, and companies in China have published ethical guidelines and principles

Keywords: AI ethical principles     AI governance technology     Machine learning     Privacy     Safety     Fairness    

Title Author Date Type Operation

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

Yue PENG, Junhua LI

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

New insights into mercury removal mechanism on CeO

Ling Li, Yu He, Xia Lu

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

HARNESSING ECOLOGICAL PRINCIPLES AND PHYSIOLOGIC MECHANISMS IN DIVERSIFYING AGRICULTURAL SYSTEMS FOR

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

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

Bernard VANLAUWE, Achim DOBERMANN

Journal Article

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

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

Journal Article

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

Journal Article

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

Journal Article

The First Attempt for Accounts of Environmental Chemistry and Technology Research

Jinyong Liu, Yin Wang, Haoran Wei

Journal Article

Ethical Principles and Governance Technology Development of AI in China

Wenjun Wu, Tiejun Huang, Ke Gong

Journal Article