Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study

Guang-Yue Li; Quan-An Xie; Hang Zhang; Rui Guo; Feng Wang; Ying-Hua Liang

doi:10.1021/ef501156b

Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study

Energy & Fuels ◽

10.1021/ef501156b ◽

2014 ◽

Vol 28 (8) ◽

pp. 5373-5381 ◽

Cited By ~ 17

Author(s):

Guang-Yue Li ◽

Quan-An Xie ◽

Hang Zhang ◽

Rui Guo ◽

Feng Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Metal Ion ◽

Density Functional ◽

Reactive Force ◽

Density Functional Theory Study ◽

Reactive Force Field ◽

Functional Theory ◽

Pyrolysis Mechanism

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Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies

10.1063/1.2263387 ◽

2006 ◽

Cited By ~ 3

Author(s):

I. I. Oleynik

Keyword(s):

Density Functional Theory ◽

Force Field ◽

First Principles ◽

Energetic Materials ◽

Density Functional ◽

Field Studies ◽

Reactive Force ◽

Reactive Force Field ◽

Functional Theory ◽

High Compression

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A Density Functional Theory Study on Comparing the Reactivity of [Mn(13-TMC)(OOH)]2+ and [Mn(13-TMC)(O2)]+ for the Sulfoxidation of Thioanisole: Elucidation of Substrate and Non-Redox Metal Ion Effects

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c01915 ◽

2021 ◽

Author(s):

Krithika Ganesan ◽

Ilakya Kaliyaperumal ◽

Prabha Vadivelu

Keyword(s):

Density Functional Theory ◽

Metal Ion ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ion Effects ◽

Metal Ion Effects

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Density Functional Theory Study of the Concerted Pyrolysis Mechanism for Lignin Models

Energy & Fuels ◽

10.1021/ef5013648 ◽

2014 ◽

Vol 28 (8) ◽

pp. 5229-5235 ◽

Cited By ~ 47

Author(s):

Thomas Elder ◽

Ariana Beste

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pyrolysis Mechanism

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Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.003 ◽

2013 ◽

Vol 114 ◽

pp. 432-440

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

H.C. Devarajegowda ◽

Jayakumary Isac

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Vibrational Analysis ◽

Field Calculation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Force Field Calculation ◽

Ft Ir ◽

Ft Raman

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A density functional theory/time-dependent density functional theory study of the structure-related photochemical properties of hydroxylated polybrominated diphenyl ethers and methoxylated polybrominated diphenyl ethers and metal ion effects

Environmental Science and Pollution Research ◽

10.1007/s11356-019-07538-0 ◽

2020 ◽

Vol 27 (9) ◽

pp. 9297-9306

Author(s):

Se Wang ◽

Shuwen Wang ◽

Shaheen Shah ◽

Longyan Li ◽

Hao Fang ◽

...

Keyword(s):

Density Functional Theory ◽

Polybrominated Diphenyl Ethers ◽

Metal Ion ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diphenyl Ethers ◽

Photochemical Properties ◽

Ion Effects ◽

Metal Ion Effects

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Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study

ChemPhysChem ◽

10.1002/cphc.201100240 ◽

2011 ◽

Vol 12 (12) ◽

pp. 2242-2245 ◽

Cited By ~ 11

Author(s):

Daniela Künzel ◽

Katrin Tonigold ◽

Jan Kučera ◽

Michael Roos ◽

Harry E. Hoster ◽

...

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Building Blocks ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study on Pyrolysis Mechanism of Lignin in Hydrogen Plasma

Industrial & Engineering Chemistry Research ◽

10.1021/ie401974j ◽

2013 ◽

Vol 52 (39) ◽

pp. 14107-14115 ◽

Cited By ~ 16

Author(s):

Xiaoyuan Huang ◽

Dang-guo Cheng ◽

Fengqiu Chen ◽

Xiaoli Zhan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydrogen Plasma ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pyrolysis Mechanism

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Density functional theory study on the pyrolysis mechanism of thiophene in coal

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.02.040 ◽

2009 ◽

Vol 905 (1-3) ◽

pp. 8-12 ◽

Cited By ~ 15

Author(s):

Li-Xia Ling ◽

Ri-Guang Zhang ◽

Bao-Jun Wang ◽

Ke-Chang Xie

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pyrolysis Mechanism

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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