Conductive two-dimensional M3(C6S3O3)2 monolayers as effective electrocatalysts for oxygen reduction reaction

2021 ◽  
Author(s):  
Tianchun Li ◽  
Manman Li ◽  
Xinyue Zhu ◽  
Juan Zhang ◽  
Yu Jing
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
Metal Organic

Two dimensional (2D) conjugated metal organic frameworks (MOFs) which feature single atom catalysts are promising electrocatalysts to promote oxygen reduction reaction (ORR). Here, by means of density functional theory calculations...

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

2010 ◽  
Vol 55 (27) ◽  
pp. 7975-7981 ◽  
Author(s):  
Vladimir Tripković ◽  
Egill Skúlason ◽  
Samira Siahrostami ◽  
Jens K. Nørskov ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory

First-principles transition state study of oxygen reduction reaction on Pt (111) surface modified by subsurface transition metals

2012 ◽  
Vol 1384 ◽  
Author(s):  
Zhiyao Duan ◽  
Aditi Datta ◽  
Guofeng Wang
Keyword(s):  
Transition Metals ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory ◽  
State Study ◽  
Surface Modified

ABSTRACTWe have performed first-principles density functional theory calculations to investigate how subsurface 3d transition metals M (M = Ni, Co, Fe, Ti, or V) affect the energetics and mechanisms of oxygen reduction reaction (ORR) on the outermost Pt mono-surface layer of Pt/M (111) surfaces. We found that the alteration of the ORR mechanism pathway can explain the activity enhancement for ORR on the Pt/M (111) surfaces.

scholarly journals Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study

2019 ◽  
Vol 1 (1) ◽  
pp. 132-139 ◽  
Author(s):  
Seoin Back ◽  
Samira Siahrostami
Keyword(s):  
Boron Nitride ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Cost Effective ◽  
Reduction Reaction ◽  
Functional Theory ◽  
The Stability

Discovering active, stable and cost-effective catalysts for the oxygen reduction reaction (ORR) is of utmost interest for commercialization of fuel cells. Herein, we use density functional theory calculations to systematically study metal supported hexagonal boron nitride as ORR catalysts. Our results indicate that this strategy is a promising to increase the stability against CO poisoning as well as to activate inert h-BN toward the ORR.

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