scholarly journals Density Functional Theory Comparison of Methanol Decomposition and Reverse Reactions on Metal Surfaces

ACS Catalysis ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1027-1036 ◽  
Author(s):  
Rodrigo Garcı́a-Muelas ◽  
Qiang Li ◽  
Núria López
Keyword(s):  
Density Functional Theory ◽  
Metal Surfaces ◽  
Density Functional ◽  
Methanol Decomposition ◽  
Functional Theory ◽  
Theory Comparison

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

2009 ◽  
Vol 1200 ◽  
Author(s):  
Markus E. Gruner
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Magnetic Shape Memory ◽  
Magnetic Shape Memory Alloys ◽  
Functional Theory ◽  
Lennard Jones ◽  
Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

A Study of Sn n Al Clusters by Density Functional Theory: Comparison with Their Anions and Cations

2019 ◽  
Vol 256 (12) ◽  
pp. 1900137
Author(s):  
Shunping Shi ◽  
Banglin Deng ◽  
Yiliang Liu ◽  
Jiuning He ◽  
Xia Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Theory Comparison ◽  
Anions And Cations
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