First-principles potential energy surfaces and vibrational states of H∕Rh(111) at 0.25 and 1 monolayer coverages

2006 ◽  
Vol 99 (11) ◽  
pp. 113704 ◽  
Author(s):  
Zhihong Ke ◽  
Wenzhen Lai ◽  
Daiqian Xie ◽  
Dong Hui Zhang
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Vibrational States ◽  
Energy Surfaces

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

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.

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