Effects of Uniaxial Lattice Strain and Explicit Water Solvation on CO2 Electroreduction over a Cu Electrode: A Density Functional Theory Perspective

2021 ◽  
Author(s):  
Yuanyuan Du ◽  
Wei An
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lattice Strain ◽  
Functional Theory ◽  
Co2 Electroreduction ◽  
Explicit Water

Theoretical insight on reactivity trends in CO2 electroreduction across transition metals

2016 ◽  
Vol 6 (4) ◽  
pp. 1042-1053 ◽  
Author(s):  
Sneha A. Akhade ◽  
Wenjia Luo ◽  
Xiaowa Nie ◽  
Aravind Asthagiri ◽  
Michael J. Janik
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Transition Metals ◽  
Density Functional ◽  
Functional Theory ◽  
Co2 Electroreduction ◽  
Theoretical Insight

Density Functional Theory (DFT) based models have been widely applied towards investigating and correlating the reaction mechanism of CO2 electroreduction (ER) to the activity and selectivity of potential electrocatalysts.

scholarly journals Complex modeling for the quantification of nanoscale disorder using genetic algorithms, density functional theory and line-profile analysis

2020 ◽  
Vol 53 (4) ◽  
pp. 1087-1100
Author(s):  
Robert J. Koch ◽  
Guangfang Li ◽  
Shubham Pandey ◽  
Simon R. Phillpot ◽  
Hui Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Atomic Structure ◽  
Disordered Systems ◽  
Density Functional ◽  
Lattice Strain ◽  
Profile Analysis ◽  
Density Functional Theory Calculations ◽  
Line Profile Analysis ◽  
Optimization Approach ◽  
Functional Theory

A new, computationally efficient, complex modeling approach is presented for the quantification of the local and average atomic structure, nanostructure and microstructure of an Au0.25Cu0.75 alloy. High-resolution X-ray powder diffraction and whole pattern fitting show that the sample is phase pure, with isotropic lattice strain and a distribution of equiaxed crystallites of mean size 144 (11) nm, where each crystallite has on average four twin boundaries and an average of three deformation faults per four crystallites. Both small- and large-box model optimizations were used to extract local and long-range information from the pair distribution function. The large-box, 640 000-atom-ensemble optimization approach applied herein relies on differential evolution optimization and shows that the alloy has chemical short-range ordering, with correlation parameters of −0.26 (2) and 0.36 (8) in the first and second correlation shells, respectively. Locally, there is a 1.45 (8)% tetragonal distortion which on average results in a cubic atomic structure. The isotropic lattice strain is a result of atom-pair-dependent bond lengths, following the trend d Au—Au > d Au—Cu > d Cu—Cu, highlighted by density functional theory calculations. This approach is generalizable and should be extensible to other disordered systems, allowing for quantification of localized structure deviations.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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