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Transformation of chlorine in NaCl-loaded Victorian brown coal during the gasification in steam

燃料化学学报 2012年第12期40卷 1409-1414页

作者： ZHANG Shu Mohammad Asadullah rosalie hocking LIN Jian-ying LI Chun-zhu Department of Chemical Engineering Monash University Fuels and Energy Technology Institute Curtin University of Technology Chemical Engineering Universiti Teknologi MARA Monash Centre for Synchrotron Science and School of Chemistry Monash University College of Chemistry and Chemical Engineering Taiyuan University of Technology

This study is to examine the changes in Cl volatilizations and chemical forms in NaCl-loaded Victorian brown coal during gasification in steam at 800 ℃ using Cl K-edge X-ray absorption near-edge structure(XANES) *** char samples were prepared in a novel one-stage fluidised-bed / fixed-bed quartz reactor at a fast heating *** samples were then collected and sealed in an argon-filled bag in order to minimise possible oxidation of char and Cl by air prior to analysis by ***-steam reactions were found to significantly affect the transformation of Cl,including the possible formation of chlorine-containing organic *** the other hand,volatile-char interactions during the gasification appeared to enhance the Cl retention and prevent the formation of organic chlorine compounds in chars.

关键词：气化理论燃料化学研究发展

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Exploration of single Fe atom supported on anatase TiO_(2)(001)for methane oxidation:A DFT study

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ChemPhysMater 2023年第1期2卷 90-96页

作者： Tianyi Wang Haikun Liu Ani Dong rosalie hocking Chenghua Sun Department of Chemistry and Biotechnology and Centre for Translational Atomaterials School of ScienceSwinburne University of TechnologyHawthornVIC 3122Australia School of Chemical Engineering and Energy Technology Dongguan University of TechnologyDongguan 523808China Department of Computer and Information Science City College of Dongguan University of TechnologyDongguan 523419China

Partial oxidation of methane is a promising alternative strategy for methanol production under mild reaction conditions;however,significant challenges hinder the development of appropriate *** this study,based on first-principles calculations,we demonstrate that a single Fe atom supported on anatase TiO_(2)(001)provides double active sites(Fe and Ti_(5C))to activate gas-phase O_(2)and form O-assisted *** triple state Fe-O/TiO_(2)(001)system exhibited better activity for methane activation(ΔG max=1.02 eV).Our findings offer new insights into the design of non-noble-3 d transition metal single-atom catalysts on TiO_(2)(001)for partial methane oxidation via an inexpensive O_(2)oxidant under mild reaction conditions.

关键词： Partial CH_(4)oxidation CH_(3)OH synthesis DFT Single atom catalyst Fe_(1)/TiO_(2)(001)

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Theoretical study of K_(3)Sb/graphene heterostructure for electrochemical nitrogen reduction reaction

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Frontiers of physics 2022年第2期17卷 99-106页

作者： Tianyi Wang Ani Dong Xiaoli Zhang rosalie Khocking Chenghua Sun School of Chemical Engineering and Energy Technology Dongguan University of TechnologyDongguan 523808China Department of Chemistry and Biotechnology and Centre for Translational Atomaterials School of ScienceSwinburne University of TechnologyHawthornVIC 3122Australia Department of Computer and Information Science City College of Dongguan University of TechnologyDongguan 523419China School of Material Science and Engineering Zhengzhou UniversityZhengzhou 450001China

Instead of the energy-intensive Haber-Bosch process, electrochemical nitrogen reduction reaction(NRR) is an exciting new carbon neutral technique for ammonia synthesis under ambient conditions. In this work, we investigated K-based electrocatalysts theoretically and demonstrated thatK_(3)Sb/graphene performs excellent activity and inhibits hydrogen evolution on alternating reactionpathway. The first hydrogenation step from N_(2)^(*) to NNH^(*) was found to be the most energetic andlimiting step (0.61 eV). Graphene substrate plays the critical role to promote electronic conductivitybetween K_(3)Sb and dinitrogen.

关键词： K_(3)Sb/graphene K_(12)Sb_(2)Se_(3) K_(3)Sb nitrogen reduction reaction DFT calculation

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