scholarly journals Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

2020 ◽  
Author(s):  
Jun Chen ◽  
Seenivasan Hariharan ◽  
Joerg Meyer ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Energy Range ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Energy Landscape ◽  
First Principles Calculations ◽  
Small Energy ◽  
Vibrationally Excited ◽  
Potential Energy Landscape ◽  
Energy Surfaces

Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for physisorption of vibrationless CO on NaCl(100), evidenced by various C-down adsorption patterns within a small energy range. Agreement with available experimental results is satisfactory, although quantitative differences exist. These PESs are used to explore isomerization pathways between the C-down and higher energy O-down configurations, which reveal a significant isomerization barrier. As CO vibration is excited, however, the energy order of the two isomer changes, which helps to explain the experimental observed flipping of vibrationally excited CO adsorbates.

scholarly journals Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

2020 ◽  
Author(s):  
Jun Chen ◽  
Seenivasan Hariharan ◽  
Joerg Meyer ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Energy Range ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Energy Landscape ◽  
First Principles Calculations ◽  
Small Energy ◽  
Vibrationally Excited ◽  
Potential Energy Landscape ◽  
Energy Surfaces

Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for physisorption of vibrationless CO on NaCl(100), evidenced by various C-down adsorption patterns within a small energy range. Agreement with available experimental results is satisfactory, although quantitative differences exist. These PESs are used to explore isomerization pathways between the C-down and higher energy O-down configurations, which reveal a significant isomerization barrier. As CO vibration is excited, however, the energy order of the two isomer changes, which helps to explain the experimental observed flipping of vibrationally excited CO adsorbates.

Global investigation of potential energy surfaces for the pyrolysis of C1–C3 hydrocarbons: toward the development of detailed kinetic models from first principles

2015 ◽  
Vol 17 (41) ◽  
pp. 27789-27805 ◽  
Author(s):  
Mikhail N. Ryazantsev ◽  
Adeel Jamal ◽  
Satoshi Maeda ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Computational Investigation ◽  
Bottom Up ◽  
Energy Surfaces

Detailed kinetic models (DKMs) are the most fundamental “bottom-up” approaches to computational investigation of the pyrolysis and oxidation of fuels.

First-principles determination of static potential energy surfaces for atomic friction inMoS2andMoO3

2008 ◽  
Vol 77 (10) ◽  
Author(s):  
Tao Liang ◽  
W. Gregory Sawyer ◽  
Scott S. Perry ◽  
Susan B. Sinnott ◽  
Simon R. Phillpot
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Static Potential ◽  
Atomic Friction ◽  
Energy Surfaces
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