Revealing well-defined cluster-supported bi-atom catalysts for enhanced CO2 Electroreduction: A theoretical investigation

Co2 Electroreduction

It remains a great challenge to explore high-performance electrocatalysts for CO2 reduction reaction (CO2RR) with high activity and selectivity. Herein, we employ first principles calculations to systematically investigate an emerging...

Fe3 Cluster Anchored on the C2N Monolayer for Efficient Electrochemical Nitrogen Fixation

Catalysts ◽

10.3390/catal10090974 ◽

2020 ◽

Vol 10 (9) ◽

pp. 974

Author(s):

Bing Han ◽

Haihong Meng ◽

Fengyu Li ◽

Jingxiang Zhao

Keyword(s):

Nitrogen Fixation ◽

First Principles ◽

Catalytic Performance ◽

Reduction Reaction ◽

Ammonia Gas ◽

Nitrogen Reduction ◽

Single Cluster ◽

Excellent Catalytic Performance ◽

Production Of Ammonia

Under the current double challenge of energy and the environment, an effective nitrogen reduction reaction (NRR) has become a very urgent need. However, the largest production of ammonia gas today is carried out by the Haber–Bosch process, which has many disadvantages, among which energy consumption and air pollution are typical. As the best alternative procedure, electrochemistry has received extensive attention. In this paper, a catalyst loaded with Fe3 clusters on the two-dimensional material C2N (Fe3@C2N) is proposed to achieve effective electrochemical NRR, and our first-principles calculations reveal that the stable Fe3@C2N exhibits excellent catalytic performance for electrochemical nitrogen fixation with a limiting potential of 0.57 eV, while also suppressing the major competing hydrogen evolution reaction. Our findings will open a new door for the development of non-precious single-cluster catalysts for effective nitrogen reduction reactions.

Computational screening of phosphite derivatives as high-performance additives in high-voltage Li-ion batteries

RSC Advances ◽

10.1039/c6ra28268g ◽

2017 ◽

Vol 7 (32) ◽

pp. 20049-20056 ◽

Cited By ~ 6

Author(s):

Young-Kyu Han ◽

Jaeik Yoo ◽

Taeeun Yim

Keyword(s):

High Voltage ◽

First Principles ◽

High Performance ◽

Li Ion Batteries ◽

Computational Screening ◽

Screening Protocol ◽

Li Ion ◽

Performance Additives ◽

Additive Materials

We presented a computational screening protocol for the efficient development of cathode-electrolyte interphase (CEI)-forming additive materialsviathe first-principles calculations.

Theoretical investigation of metal oxides for SO 2 capture through first‐principles calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.26822 ◽

2021 ◽

Author(s):

Sung Gu Kang

Keyword(s):

Metal Oxides ◽

Theoretical Investigation ◽

First Principles ◽

First Principles Calculations

Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽

10.1039/c7ra06939a ◽

2017 ◽

Vol 7 (65) ◽

pp. 41057-41062 ◽

Cited By ~ 1

Author(s):

Xiaofeng Yang ◽

Zongbao Li ◽

Xinyu Li ◽

Ao Wang ◽

Lichao Jia ◽

...

Keyword(s):

Oxygen Reduction ◽

First Principles ◽

Relative Stability ◽

Reduction Reaction ◽

First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02167g ◽

2015 ◽

Vol 17 (34) ◽

pp. 21950-21959 ◽

Cited By ~ 20

Author(s):

Yuhang Li ◽

Guoyu Zhong ◽

Hao Yu ◽

Hongjuan Wang ◽

Feng Peng

Keyword(s):

Carbon Nanotubes ◽

Oxygen Reduction ◽

First Principles ◽

Reduction Reaction ◽

Nitrogen Doped ◽

Acidic Electrolyte ◽

Nitrogen Doped Carbon ◽

Mixed Mechanism

DFT calculations reveal a mixed mechanism for the oxygen reduction reaction catalyzed by nitrogen-doped carbon nanotubes in acidic electrolyte.

Research on the oxygen reduction reaction (ORR) mechanism of g‐C 3 N 4 doped by Ag based on first‐principles calculations

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201800099 ◽

2018 ◽

Vol 65 (12) ◽

pp. 1431-1436 ◽

Cited By ~ 2

Author(s):

Yuanyuan Zhang ◽

Naibao Huang ◽

Feng Zhou ◽

Qiuchen He ◽

Su Zhan

Keyword(s):

Oxygen Reduction ◽

First Principles ◽

Reduction Reaction ◽

Orr Mechanism

Challenges and Perspectives in Applying First-Principles Calculations for the Design of PGM-Free Catalyst for Oxygen Reduction Reaction

ECS Meeting Abstracts ◽

10.1149/ma2018-01/40/2303 ◽

2018 ◽

Keyword(s):

Oxygen Reduction ◽

First Principles ◽

Reduction Reaction ◽

First Principles Calculations

Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

Catalysis Science & Technology ◽

10.1039/d0cy01870h ◽

2020 ◽

Vol 10 (24) ◽

pp. 8465-8472

Author(s):

Xiting Wang ◽

Huan Niu ◽

Yuanshuang Liu ◽

Chen Shao ◽

John Robertson ◽

...

Keyword(s):

Graphene Sheet ◽

Theoretical Investigation ◽

First Principles ◽

Co2 Reduction ◽

Single Atom ◽

Electrochemical Co2 Reduction

TM atoms supported on the graphene sheet (TM@Grs) as promising CO2 catalysts were investigated by first-principles calculations. Cr-, Co- and Rh@Grs show remarkable performance with the low limiting potentials for CO2RR.

Theoretical search for high-performance thermoelectric donor–acceptor copolymers: the role of super-exchange couplings

Journal of Materials Chemistry A ◽

10.1039/d0ta05765g ◽

2020 ◽

Vol 8 (41) ◽

pp. 21852-21861

Author(s):

Xue Yong ◽

Gang Wu ◽

Wen Shi ◽

Zicong Marvin Wong ◽

Tianqi Deng ◽

...

Keyword(s):

Effective Mass ◽

Power Factor ◽

First Principles ◽

High Performance ◽

Thermoelectric Power Factor ◽

Hole Effective Mass ◽

Donor Acceptor ◽

Weak Electron

First-principles calculations of a series of representing D–A copolymers demonstrated the strong Super-Exchange couplings induce not only small hole effective mass but also weak electron-phonon couplings, and eventually high thermoelectric power factor.