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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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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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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Density functional theory study on the reaction of triazol-3-one with nitronium: direct nitration versus acidic group-induced nitration

RSC Advances ◽

10.1039/c4ra16718j ◽

2015 ◽

Vol 5 (32) ◽

pp. 25183-25191 ◽

Author(s):

Kuan Wang ◽

Jian-Gang Chen ◽

Bozhou Wang ◽

Fengyi Liu ◽

Zhao-Tie Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Effect ◽

Induction Effect ◽

Density Functional Theory Study ◽

Acidic Group ◽

Functional Theory ◽

Herein, an unexpected induction effect derived from the coexisted acid group (NO3− and/or HSO4−) was proposed. The impact of the induction effect and the resulted enhanced catalytic effect on the nitration of TO was systematically demonstrated.

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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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Density functional theory study on the impact of heavy doping on Si intrinsic point defect properties and implications for single crystal growth from a melt

Journal of Applied Physics ◽

10.1063/1.4825222 ◽

2013 ◽

Vol 114 (15) ◽

pp. 153510 ◽

Author(s):

Koji Sueoka ◽

Eiji Kamiyama ◽

Jan Vanhellemont

Keyword(s):

Density Functional Theory ◽

Crystal Growth ◽

Single Crystal ◽

Density Functional ◽

Single Crystal Growth ◽

Intrinsic Point Defect ◽

Density Functional Theory Study ◽

Functional Theory ◽

Heavy Doping ◽

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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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Variation of AveragegValues and Effective Exchange Coupling Constants among [2Fe−2S] Clusters: A Density Functional Theory Study of the Impact of Localization (Trapping Forces) versus Delocalization (Double-Exchange) as Competing Factors

Inorganic Chemistry ◽

10.1021/ic701730h ◽

2008 ◽

Vol 47 (12) ◽

pp. 5394-5416 ◽

Author(s):

Maylis Orio ◽

Jean-Marie Mouesca

Keyword(s):

Density Functional Theory ◽

Exchange Coupling ◽

Density Functional ◽

Double Exchange ◽

Coupling Constants ◽

Density Functional Theory Study ◽

Functional Theory ◽

Effective Exchange ◽

Trapping Forces ◽

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A density functional theory study of Na(H2O)n: an example of the impact of self-interaction corrections

The European Physical Journal D ◽

10.1140/epjd/e2014-40816-1 ◽

2014 ◽

Vol 68 (8) ◽

Author(s):

Phuong Mai Dinh ◽

Cong Zhang Gao ◽

Peter Klüpfel ◽

Paul-Gerhard Reinhard ◽

Eric Suraud ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO3 and La-Doped SrTiO3 Materials: A Density Functional Theory Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c10865 ◽

2021 ◽

Vol 13 (34) ◽

pp. 41303-41314

Author(s):

Joshua Tse ◽

Alex Aziz ◽

Joseph M. Flitcroft ◽

Jonathan M. Skelton ◽

Lisa J. Gillie ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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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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