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Frontiers of Environmental Science & Engineering 2022, Volume 16, Issue 7, doi: 10.1007/s11783-021-1500-9
•Addition of hindered amine increased thermal stability and viscosity of TTTM.
Keywords: mixture FT-IR and thermal stability analysis Viscosity and correlation study Eyring’s absolute rate theory CO2 solubility Density functional theory (DFT).
Effect of particle size on coal char----NO reaction
Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG
Frontiers in Energy 2011, Volume 5, Issue 2, Pages 221-228 doi: 10.1007/s11708-011-0146-x
Keywords: NO reduction chemisorption particle size X-ray photoelectron spectroscopy density functional theory (DFT)
A combined experimental and theoretical study of micronized coal reburning
Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG
Frontiers in Energy 2013, Volume 7, Issue 1, Pages 119-126 doi: 10.1007/s11708-012-0226-6
Keywords: hydroxyl radicals Fourier transform infrared spectroscopy (FTIR) density functional theory (DFT) homogeneous
Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma
Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 2, Pages 319-329 doi: 10.1007/s11705-020-1957-2
Keywords: dimethyl ether carbonylation mechanism heteropolyacids density functional theory
Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 5, Pages 570-580 doi: 10.1007/s11705-022-2247-y
Keywords: bimetallic metal–organic frameworks bifunctional electrocatalyst density functional theory oxygen
A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface
GUO Xin, ZHENG Chuguang, LU Nanxia
Frontiers in Energy 2007, Volume 1, Issue 1, Pages 101-104 doi: 10.1007/s11708-007-0011-0
Keywords: mercury chloride mercury molecular surface cluster electrostatic
Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 10, Pages 1485-1492 doi: 10.1007/s11705-022-2169-8
Keywords: CH4 dissociation Ni–M C–H bond activation charge transfer
Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene
Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3, Pages 334-346 doi: 10.1007/s11705-022-2209-4
Keywords: benzothiophene sulfur migration pyrolysis density functional theory
Role of oxygen vacancy inducer for graphene in graphene-containing anodes
Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3, Pages 326-333 doi: 10.1007/s11705-022-2213-8
Keywords: oxide oxygen vacancy graphene anode density functional theory calculation
Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study
Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 6, doi: 10.1007/s11783-021-1404-8
• Possible formation pathways of H2S were revealed in thiophene pyrolysis.
Keywords: Density functional theory Waste rubber Thiophene H2S Pyrolysis
Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction
Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 12, Pages 1689-1699 doi: 10.1007/s11705-022-2186-7
Keywords: direct coal liquefaction hydrogen-donor solvent induced pyrolysis radical mechanism density functionaltheory calculations
Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor
Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 5, Pages 491-503 doi: 10.1007/s11705-022-2257-9
Keywords: cobalt nickel sulfide phosphorus-doping hybrid supercapacitor carbon nanotube density functionaltheory
Heterogeneous reaction mechanism of gaseous HNO
Nan ZHAO,Qingzhu ZHANG,Wenxing WANG
Frontiers of Environmental Science & Engineering 2016, Volume 10, Issue 5, doi: 10.1007/s11783-016-0836-z
Keywords: Seasalt particles NaCl HNO3 Heterogeneous reaction Reaction mechanism Density functional theory
Probing the catalytic activity of M-N
Fan Ge, Qingan Qiao, Xin Chen, You Wu
Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 5, Pages 1206-1216 doi: 10.1007/s11705-020-2017-7
Keywords: M-N-C catalyst oxygen doping oxygen reduction reaction catalytic activity density functional theory
Effects of functional groups for CO
Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu
Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 2, Pages 437-449 doi: 10.1007/s11705-020-1961-6
Keywords: metal-organic frameworks functional groups CO2 capture GCMC DFT
Title Author Date Type Operation
ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT
Journal Article
Effect of particle size on coal char----NO reaction
Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG
Journal Article
A combined experimental and theoretical study of micronized coal reburning
Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG
Journal Article
A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids
Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma
Journal Article
frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a densityfunctional theory study
Journal Article
A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface
GUO Xin, ZHENG Chuguang, LU Nanxia
Journal Article
A density functional theory study of methane activation on MgO supported NiM cluster: role of M on C–H
Journal Article
Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene
Journal Article
Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study
Journal Article
Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor
Journal Article