Influence of Fe and Ni Doping on the OER Performance at the Co3O4(001): Insights from DFT+U Calculations

ACS Catalysis ◽  
2021 ◽  
pp. 5601-5613
Author(s):  
Yuman Peng ◽  
Hamidreza Hajiyani ◽  
Rossitza Pentcheva
Keyword(s):  
Ni Doping

Ni-doping induced phase transition and electron evolution in cobalt hexacyanoferrate as a stable cathode for sodium ion batteries

2020 ◽  
Author(s):  
Junjie Quan ◽  
Enze Xu ◽  
Hanwen Zhu ◽  
Yajing Chang ◽  
Yi Zhu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Energy Storage ◽  
Ion Channels ◽  
Three Dimensional ◽  
Sodium Ion ◽  
Energy Storage Materials ◽  
Sodium Ion Batteries ◽  
Ni Doping ◽  
Prussian Blue Analogues ◽  
Cobalt Hexacyanoferrate

Prussian blue analogues are potential competitive energy storage materials due to its diverse metal combinations and wide three-dimensional ion channels. Here, we prepared a new high crystalline monoclinic nickel doped...

The influence of Cr and Ni doping on the microstructure of oxygen containing diamond-like carbon films

Vacuum ◽  
2021 ◽  
pp. 110351
Author(s):  
Vilius Dovydaitis ◽  
Liutauras Marcinauskas ◽  
Paola Ayala ◽  
Enrico Gnecco ◽  
Johnny Chimborazo ◽  
...  
Keyword(s):  
Carbon Films ◽  
Diamond Like Carbon ◽  
Ni Doping

scholarly journals The effect of Ni doping on the mechanical behavior of tungsten

2020 ◽  
Vol 92 ◽  
pp. 105281
Author(s):  
Zhigang Zak Fang ◽  
Chai Ren ◽  
Marty Simmons ◽  
Pei Sun
Keyword(s):  
Mechanical Behavior ◽  
Ni Doping

scholarly journals Tuning the flat bands of the kagome metal CoSn with Fe, In, or Ni doping

2021 ◽  
Vol 5 (4) ◽  
Author(s):  
B. C. Sales ◽  
W. R. Meier ◽  
A. F. May ◽  
J. Xing ◽  
J.-Q. Yan ◽  
...  
Keyword(s):  
Ni Doping ◽  
Flat Bands

scholarly journals Changes in CO2 Adsorption Affinity Related to Ni Doping in FeS Surfaces: A DFT-D3 Study

Catalysts ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 486
Author(s):  
Aleksandar Zivković ◽  
Michiel Somers ◽  
Eloi Camprubi ◽  
Helen E. King ◽  
Mariette Wolthers ◽  
...  
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Ni Doping ◽  
Functional Theory ◽  
Small Organic Molecules ◽  
Adsorption Affinity ◽  
The Origin Of Life ◽  
Carbon Dioxide Co2 ◽  
Partial Desorption ◽  
Good Agreement

Metal sulphides constitute cheap, naturally abundant, and environmentally friendly materials for energy storage applications and chemistry. In particular, iron (II) monosulphide (FeS, mackinawite) is a material of relevance in theories of the origin of life and for heterogenous catalytic applications in the conversion of carbon dioxide (CO2) towards small organic molecules. In natural mackinawite, Fe is often substituted by other metals, however, little is known about how such substitutions alter the chemical activity of the material. Herein, the effect of Ni doping on the structural, electronic, and catalytic properties of FeS surfaces is explored via dispersion-corrected density functional theory simulations. Substitutional Ni dopants, introduced on the Fe site, are readily incorporated into the pristine matrix of FeS, in good agreement with experimental measurements. The CO2 molecule was found to undergo deactivation and partial desorption from the doped surfaces, mainly at the Ni site when compared to undoped FeS surfaces. This behaviour is attributed to the energetically lowered d-band centre position of the doped surface, as a consequence of the increased number of paired electrons originating from the Ni dopant. The reaction and activation energies of CO2 dissociation atop the doped surfaces were found to be increased when compared to pristine surfaces, thus helping to further elucidate the role Ni could have played in the reactivity of FeS. It is expected that Ni doping in other Fe-sulphides may have a similar effect, limiting the catalytic activity of these phases when this dopant is present at their surfaces.

scholarly journals Effects of Ni doping on various properties of NbH phases: A first-principles investigation

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Yang Wu ◽  
Zhongmin Wang ◽  
Dianhui Wang ◽  
Zhenzhen Wan ◽  
Yan Zhong ◽  
...  
Keyword(s):  
First Principles ◽  
Ni Doping
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