First-principles analysis of the C–N bond scission of methylamine on Mo-based model catalysts

Cun-Qin Lv; Jun Li; Shu-Xia Tao; Kai-Cheng Ling; Gui-Chang Wang

doi:10.1063/1.3292028

First-principles analysis of the C–N bond scission of methylamine on Mo-based model catalysts

The Journal of Chemical Physics ◽

10.1063/1.3292028 ◽

2010 ◽

Vol 132 (4) ◽

pp. 044111 ◽

Cited By ~ 12

Author(s):

Cun-Qin Lv ◽

Jun Li ◽

Shu-Xia Tao ◽

Kai-Cheng Ling ◽

Gui-Chang Wang

Keyword(s):

First Principles ◽

Model Catalysts ◽

Bond Scission

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First-Principles Investigation of C–H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru(0001)

The Journal of Physical Chemistry C ◽

10.1021/jp5069363 ◽

2014 ◽

Vol 118 (46) ◽

pp. 26683-26694 ◽

Cited By ~ 16

Author(s):

Chaitanya Krishna Ande ◽

Simon D. Elliott ◽

Wilhelmus M. M. Kessels

Keyword(s):

First Principles ◽

Bond Scission

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Differentiation of the C–O and C–C bond scission mechanisms of 1-hexadecanol on Pt(111) and Ru(0001): a first principles analysis

Catalysis Science & Technology ◽

10.1039/c6cy02529c ◽

2017 ◽

Vol 7 (3) ◽

pp. 743-760 ◽

Cited By ~ 10

Author(s):

Meng-Ru Li ◽

Gui-Chang Wang

Keyword(s):

First Principles ◽

Major Product ◽

Bond Scission

The major product on Pt(111) is hexadecane, whereas it is pentadecane on Ru(0001).

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Insight into the active phase of CO oxidation on Ni/Pt and NiO1−x/Pt model catalysts from a first principles investigation

Surface Science ◽

10.1016/j.susc.2013.03.025 ◽

2013 ◽

Vol 614 ◽

pp. 30-37 ◽

Cited By ~ 2

Author(s):

Chen Wang ◽

Yong-kang Lv ◽

Gui-Chang Wang

Keyword(s):

Co Oxidation ◽

First Principles ◽

Active Phase ◽

Model Catalysts ◽

Insight Into

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A first principles study of methanol decomposition on Pd(111): Mechanisms for O–H bond scission and C–O bond scission

The Journal of Chemical Physics ◽

10.1063/1.1405157 ◽

2001 ◽

Vol 115 (15) ◽

pp. 7182-7186 ◽

Cited By ~ 64

Author(s):

C. J. Zhang ◽

P. Hu

Keyword(s):

First Principles ◽

Methanol Decomposition ◽

First Principles Study ◽

Bond Scission

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A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces

ChemCatChem ◽

10.1002/cctc.201301114 ◽

2014 ◽

Vol 6 (6) ◽

pp. 1755-1762 ◽

Cited By ~ 10

Author(s):

Yong-Hui Zhao ◽

Jin-Xun Liu ◽

Hai-Yan Su ◽

Keju Sun ◽

Wei-Xue Li

Keyword(s):

First Principles ◽

Metal Surfaces ◽

First Principles Study ◽

Bond Scission ◽

Oxygen Bond

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First-Principles Study of Photoexcited Defects in Polysilane Chains

MRS Proceedings ◽

10.1557/proc-209-189 ◽

1990 ◽

Vol 209 ◽

Author(s):

J. W. Mintmire ◽

R. C. Mowrey ◽

D. W. Brenner ◽

B. I. Dunlap ◽

C. T. White

Keyword(s):

First Principles ◽

Optical Materials ◽

Density Functional ◽

Model Simulation ◽

Local Density ◽

Density Functional Method ◽

Functional Method ◽

Charge Carriers ◽

Bond Scission ◽

Total Energies

ABSTRACTOrganopolysilane materials have recently demonstrated potential technological importance as positive photoresists, photoconductors, and nonlinear optical materials. Many of the technological applications of these materials depend intimately on the photoexcitation process in these materials, possibly resulting in either bond scission or the creation of mobile charge carriers. Herein we present some preliminary results of a model simulation of the photoexcitation process in oligomeric polysilane chains using a recently developed first-principles local-density functional method for the calculation of electronic structures,total energies, and gradients of the total energy with respect to nuclear coordinates.

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