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《环境科学与工程前沿(英文)》 2022年 第16卷 第7期 doi: 10.1007/s11783-021-1500-9
•Addition of hindered amine increased thermal stability and viscosity of TTTM.
关键词: Ternary transition-temperature 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
《能源前沿(英文)》 2011年 第5卷 第2期 页码 221-228 doi: 10.1007/s11708-011-0146-x
关键词: 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
《能源前沿(英文)》 2013年 第7卷 第1期 页码 119-126 doi: 10.1007/s11708-012-0226-6
关键词:
hydroxyl radicals
Fourier transform infrared spectroscopy (FTIR)
density functional theory (DFT)
homogeneous reaction mechanism
NO
Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma
《化学科学与工程前沿(英文)》 2021年 第15卷 第2期 页码 319-329 doi: 10.1007/s11705-020-1957-2
关键词: dimethyl ether carbonylation mechanism heteropolyacids density functional theory
《化学科学与工程前沿(英文)》 2023年 第17卷 第5期 页码 570-580 doi: 10.1007/s11705-022-2247-y
关键词: bimetallic metal–organic frameworks bifunctional electrocatalyst density functional theory oxygen reduction reaction oxygen evolution reaction
A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface
GUO Xin, ZHENG Chuguang, LU Nanxia
《能源前沿(英文)》 2007年 第1卷 第1期 页码 101-104 doi: 10.1007/s11708-007-0011-0
关键词: mercury chloride mercury molecular surface cluster electrostatic
《化学科学与工程前沿(英文)》 2022年 第16卷 第10期 页码 1485-1492 doi: 10.1007/s11705-022-2169-8
关键词: 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
《化学科学与工程前沿(英文)》 2023年 第17卷 第3期 页码 334-346 doi: 10.1007/s11705-022-2209-4
关键词: benzothiophene sulfur migration pyrolysis density functional theory
Role of oxygen vacancy inducer for graphene in graphene-containing anodes
《化学科学与工程前沿(英文)》 2023年 第17卷 第3期 页码 326-333 doi: 10.1007/s11705-022-2213-8
关键词: oxide oxygen vacancy graphene anode density functional theory calculation
Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study
《环境科学与工程前沿(英文)》 2021年 第15卷 第6期 doi: 10.1007/s11783-021-1404-8
• Possible formation pathways of H2S were revealed in thiophene pyrolysis.
关键词: Density functional theory Waste rubber Thiophene H2S Pyrolysis
Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction
《化学科学与工程前沿(英文)》 2022年 第16卷 第12期 页码 1689-1699 doi: 10.1007/s11705-022-2186-7
关键词: direct coal liquefaction hydrogen-donor solvent induced pyrolysis radical mechanism density functional theory calculations
Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor
《化学科学与工程前沿(英文)》 2023年 第17卷 第5期 页码 491-503 doi: 10.1007/s11705-022-2257-9
关键词: cobalt nickel sulfide phosphorus-doping hybrid supercapacitor carbon nanotube density functional theory
Heterogeneous reaction mechanism of gaseous HNO
Nan ZHAO,Qingzhu ZHANG,Wenxing WANG
《环境科学与工程前沿(英文)》 2016年 第10卷 第5期 doi: 10.1007/s11783-016-0836-z
关键词: 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
《化学科学与工程前沿(英文)》 2021年 第15卷 第5期 页码 1206-1216 doi: 10.1007/s11705-020-2017-7
关键词: 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
《化学科学与工程前沿(英文)》 2021年 第15卷 第2期 页码 437-449 doi: 10.1007/s11705-020-1961-6
关键词: metal-organic frameworks functional groups CO2 capture GCMC DFT
标题 作者 时间 类型 操作
ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT
期刊论文
Effect of particle size on coal char----NO reaction
Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG
期刊论文
A combined experimental and theoretical study of micronized coal reburning
Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG
期刊论文
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
期刊论文
frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a densityfunctional theory study
期刊论文
A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface
GUO Xin, ZHENG Chuguang, LU Nanxia
期刊论文
A density functional theory study of methane activation on MgO supported NiM cluster: role of M on C–H
期刊论文
Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene
期刊论文
Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor
期刊论文