Charge-transfer-energy-dependent oxygen evolution reaction mechanisms for perovskite oxides

2017 ◽  
Vol 10 (10) ◽  
pp. 2190-2200 ◽  
Author(s):  
Wesley T. Hong ◽  
Kelsey A. Stoerzinger ◽  
Yueh-Lin Lee ◽  
Livia Giordano ◽  
Alexis Grimaud ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Reaction Mechanisms ◽  
Transfer Energy ◽  
Charge Transfer Energy ◽  
Wide Range ◽  
Key Factor ◽  
Energy Dependent ◽  
Factor Governing

This work experimentally identifies the charge-transfer energy as a key factor governing the catalytic oxygen evolution reaction (OER) activity and mechanism across a wide range of perovskite chemistries.

scholarly journals Ab Initio Effective One-Electron Potential Operators:Applications for Charge-Transfer Energy in Effective Fragment Potentials

2020 ◽  
Author(s):  
Bartosz Blasiak ◽  
Joanna D. Bednarska ◽  
Marta Chołuj ◽  
Robert Góra ◽  
Wojciech Bartkowiak
Keyword(s):  
Charge Transfer ◽  
Computational Cost ◽  
Multipole Expansion ◽  
Energy Calculation ◽  
Operator Matrix ◽  
Transfer Energy ◽  
Chemical Systems ◽  
Hartree Fock ◽  
Charge Transfer Energy ◽  
Wide Range

The concept of effective one-electron potentials (EOP) has proven to be extremely useful in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as<br>interacting molecules in condensed phases. Here, a general method for EOP-based elimination of electron<br>repulsion integrals (ERIs) is presented, that is tuned towards the fragment-based calculation methodologies<br>such as the second generation of the effective fragment potentials (EFP2) method. Two general types of the<br>EOP operator matrix elements are distinguished and treated either via the distributed multipole expansion or<br>the extended density fitting schemes developed in this work. The EOP technique is then applied to reduce<br>the high computational costs of the effective fragment charge-transfer (CT) terms being the bottleneck of<br>EFP2 potentials. The alternative EOP-based CT energy model is proposed, derived within the framework of<br>intermolecular perturbation theory with Hartree–Fock non-interacting reference wavefunctions, compatible<br>with the original EFP2 formulation. It is found that the computational cost of the EFP2 total interaction<br>energy calculation can be reduced by up to 38 times when using the EOP-based formulation of CT energy,<br>as compared to the original EFP2 scheme, without compromising the accuracy for a wide range of weakly<br>interacting neutral and ionic molecular fragments. The proposed model can thus be used routinely within<br>the EFP2 framework.

scholarly journals Ab Initio Effective One-Electron Potential Operators:Applications for Charge-Transfer Energy in Effective Fragment Potentials

2020 ◽  
Author(s):  
Bartosz Blasiak ◽  
Joanna D. Bednarska ◽  
Marta Chołuj ◽  
Robert Góra ◽  
Wojciech Bartkowiak
Keyword(s):  
Charge Transfer ◽  
Computational Cost ◽  
Multipole Expansion ◽  
Energy Calculation ◽  
Operator Matrix ◽  
Transfer Energy ◽  
Chemical Systems ◽  
Hartree Fock ◽  
Charge Transfer Energy ◽  
Wide Range

The concept of effective one-electron potentials (EOP) has proven to be extremely useful in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as<br>interacting molecules in condensed phases. Here, a general method for EOP-based elimination of electron<br>repulsion integrals (ERIs) is presented, that is tuned towards the fragment-based calculation methodologies<br>such as the second generation of the effective fragment potentials (EFP2) method. Two general types of the<br>EOP operator matrix elements are distinguished and treated either via the distributed multipole expansion or<br>the extended density fitting schemes developed in this work. The EOP technique is then applied to reduce<br>the high computational costs of the effective fragment charge-transfer (CT) terms being the bottleneck of<br>EFP2 potentials. The alternative EOP-based CT energy model is proposed, derived within the framework of<br>intermolecular perturbation theory with Hartree–Fock non-interacting reference wavefunctions, compatible<br>with the original EFP2 formulation. It is found that the computational cost of the EFP2 total interaction<br>energy calculation can be reduced by up to 38 times when using the EOP-based formulation of CT energy,<br>as compared to the original EFP2 scheme, without compromising the accuracy for a wide range of weakly<br>interacting neutral and ionic molecular fragments. The proposed model can thus be used routinely within<br>the EFP2 framework.

scholarly journals Recent advances in understanding oxygen evolution reaction mechanisms over iridium oxide

2021 ◽  
Author(s):  
Takahiro Naito ◽  
Tatsuya Shinagawa ◽  
Takeshi Nishimoto ◽  
Kazuhiro Takanabe
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Reaction Mechanisms ◽  
State Of The Art ◽  
Iridium Oxide ◽  
The State ◽  
Computational Studies ◽  
Recent Advances ◽  
Iridium Oxides

Recent spectroscopic and computational studies concerning the oxygen evolution reaction over iridium oxides are reviewed to provide the state-of-the-art understanding of its reaction mechanism.

Interfacing RuO2 with Pt to induce efficient charge transfer from Pt to RuO2 for highly efficient and stable oxygen evolution under acidic media

2021 ◽  
Author(s):  
Taehyun Kwon ◽  
Heesu Yang ◽  
Minki Jun ◽  
Taekyung Kim ◽  
Jinwhan Joo ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Acidic Media ◽  
Highly Efficient ◽  
Efficient Charge ◽  
Stable Oxygen ◽  
The Stability

The oxygen evolution reaction (OER) requires a large overpotential which undermines the stability of electrocatalysts, typically IrOx or RuOx. RuOx is particularly vulnerable to high overpotential in acidic media, due...

F−-Eu3+ charge transfer energy and local crystal environment in Eu3+ doped calcium fluoride

2017 ◽  
Vol 43 (16) ◽  
pp. 13089-13093 ◽  
Author(s):  
Yu Pan ◽  
Wenjun Wang ◽  
Liqun Zhou ◽  
Haibing Xu ◽  
Qinghua Xia ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Calcium Fluoride ◽  
Transfer Energy ◽  
Charge Transfer Energy

Electrocatalytic Oxidative Upgrading of Biomass Platform Chemicals: From the Aspect of Reaction Mechanism

2021 ◽  
Author(s):  
Hua Zhou ◽  
Zhenhua Li ◽  
Lina Ma ◽  
Haohong Duan
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Oxidation Reactions ◽  
Platform Chemicals ◽  
Wide Range

Oxidation reactions provide a wide range of important chemicals in industry; however, most of them are produced from fossil feedstocks. As a candidate of oxygen evolution reaction (OER), the electrooxidation...

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