scholarly journals Understanding Active Sites in Pyrolyzed Fe–N–C Catalysts for Fuel Cell Cathodes by Bridging Density Functional Theory Calculations and 57Fe Mössbauer Spectroscopy

ACS Catalysis ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 9359-9371 ◽  
Author(s):  
Tzonka Mineva ◽  
Ivana Matanovic ◽  
Plamen Atanassov ◽  
Moulay-Tahar Sougrati ◽  
Lorenzo Stievano ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fuel Cell ◽  
Active Sites ◽  
Density Functional ◽  
57Fe Mössbauer Spectroscopy ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
57Fe Mossbauer Spectroscopy ◽  
Fuel Cell Cathodes ◽  
Cell Cathodes

scholarly journals Density Functional Theory Modeling of A-site Cation Diffusion in Bulk LaMnO3±δfor Solid Oxide Fuel Cell Cathodes

2017 ◽  
Vol 78 (1) ◽  
pp. 2797-2806 ◽  
Author(s):  
Yueh-Lin Lee ◽  
Yuhua Duan ◽  
Dane Morgan ◽  
Dan Sorescu ◽  
Harry Abernathy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fuel Cell ◽  
Density Functional ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Cation Diffusion ◽  
Functional Theory ◽  
Fuel Cell Cathodes ◽  
A Site ◽  
Cell Cathodes

scholarly journals Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

Calculations of NO reduction with CO over a Cu1/PMA single-atom catalyst: a study of surface oxygen species, active sites, and the reaction mechanism

2019 ◽  
Vol 21 (19) ◽  
pp. 9975-9986
Author(s):  
Chun-Guang Liu ◽  
Cong Sun ◽  
Meng-Xu Jiang ◽  
Li-Long Zhang ◽  
Mo-Jie Sun
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Sites ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been employed to probe the reaction mechanism of NO reduction with CO over a Cu1/PMA (PMA is the phosphomolybdate, Cs3PMo12O40) single-atom catalyst.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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