Decomposition mechanism of HCOOH on Pt/WC(0001) surfaces: a density functional theory study

Molecular Simulation ◽

10.1080/08927022.2019.1663845 ◽

2020 ◽

Vol 46 (13) ◽

pp. 947-956 ◽

Author(s):

Jinhua Zhang ◽

Yuanbin She

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of the decomposition mechanism of nitroglycerin

Journal of Molecular Modeling ◽

10.1007/s00894-017-3440-7 ◽

2017 ◽

Vol 23 (9) ◽

Author(s):

Liguan Pei ◽

Kehai Dong ◽

Yanhui Tang ◽

Bo Zhang ◽

Chang Yu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study on the decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118027 ◽

2021 ◽

pp. 118027

Author(s):

Mengna Bai ◽

Jiu Chen ◽

Zhitao Feng ◽

Yanyan Sun ◽

Yingyuan Hu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Fuel ◽

10.1016/j.fuel.2020.117885 ◽

2020 ◽

Vol 275 ◽

pp. 117885 ◽

Author(s):

Liyong Xin ◽

Chao Liu ◽

Yang Liu ◽

Erguang Huo ◽

Qibin Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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Identifying the Thermal Decomposition Mechanism of Guaiacol on Pt(111): An Integrated X-ray Photoelectron Spectroscopy and Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b10006 ◽

2018 ◽

Vol 122 (8) ◽

pp. 4261-4273 ◽

Author(s):

Alyssa J. R. Hensley ◽

Claudia Wöckel ◽

Christoph Gleichweit ◽

Karin Gotterbarm ◽

Christian Papp ◽

...

Keyword(s):

Density Functional Theory ◽

Thermal Decomposition ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Insights into the effect of Pt doping of Cu(110)/H2O for methanol decomposition: a density functional theory study

RSC Advances ◽

10.1039/c6ra09395g ◽

2016 ◽

Vol 6 (110) ◽

pp. 109124-109131

Author(s):

Yong-Chao Zhang ◽

Zhi-Jun Zuo ◽

Rui-Peng Ren ◽

Yong-Kang Lv

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Methanol Decomposition ◽

Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

Density functional theory calculations with the periodic slab model were performed to investigate the methanol decomposition mechanism with different ratios of Pt doped into Cu(110)/H2O surfaces.

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H2O2 decomposition mechanism and its oxidative desulfurization activity on hexagonal boron nitride monolayer: A density functional theory study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.07.002 ◽

2018 ◽

Vol 84 ◽

pp. 166-173 ◽

Author(s):

Hongping Li ◽

Yujun Li ◽

Linghao Sun ◽

Suhang Xun ◽

Wei Jiang ◽

...

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Oxidative Desulfurization ◽

Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory ◽

H2o2 Decomposition ◽

Desulfurization Activity

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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 ◽

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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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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