A thermodynamic and kinetic study of the catalytic performance of Fe, Mo, Rh and Ru for the electrochemical nitrogen reduction reaction

2020 ◽  
Vol 22 (44) ◽  
pp. 25973-25981
Author(s):  
Jun-Lin Shi ◽  
Shi-Qin Xiang ◽  
Wei Zhang ◽  
Liu-Bin Zhao
Keyword(s):  
Potential Energy ◽  
Kinetic Study ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Potential Energy Curves ◽  
Nitrogen Reduction

Potential energy curves of Fe(110) and Rh(111) at the corresponding equilibrium electrodes.

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

Catalysts ◽  
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 ◽  
First Principles Calculations ◽  
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.

Coordination tunes the activity and selectivity of the nitrogen reduction reaction on single-atom iron catalysts: a computational study

2021 ◽  
Author(s):  
Dongxu Jiao ◽  
Yuejie Liu ◽  
Qinghai Cai ◽  
Jingxiang Zhao
Keyword(s):  
Computational Study ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Iron Catalysts ◽  
Nitrogen Reduction

By introducing B coordination, the catalytic performance of Fe-N4/G can be greatly enhanced.

Catalytic Performance of Two-Dimensional Bismuth Tuned by Defect Engineering for Nitrogen Reduction Reaction

2020 ◽  
Vol 124 (36) ◽  
pp. 19563-19570
Author(s):  
Ye Yang ◽  
Junyao Li ◽  
Keqiu Chen ◽  
Qin-jun Chen ◽  
Yexin Feng
Keyword(s):  
Catalytic Performance ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Defect Engineering ◽  
Nitrogen Reduction

Regulation of the Electronic Structure of Perovskites to Improve the Electrocatalytic Performance for the Nitrogen-reduction Reaction

2022 ◽  
Author(s):  
Yan Zhang ◽  
JiaZhi Wang ◽  
Kai Li ◽  
Miao-miao Shi ◽  
Zi Wen ◽  
...  
Keyword(s):  
Energy Source ◽  
Electronic Structure ◽  
Potential Energy ◽  
Reduction Reaction ◽  
Low Carbon ◽  
Nitrogen Reduction ◽  
Electrocatalytic Performance ◽  
High Output

Ammonia has received widespread attention as an indispensable chemical for humans and a potential energy source for a future low-carbon society. To meet the urgent requirements for a high output...

scholarly journals Boron-Doped MXenes as Electrocatalysts for Nitrogen Reduction Reaction: A Theoretical Study

2021 ◽  
Vol 3 ◽  
Author(s):  
Yuan Wang ◽  
Xu Qian ◽  
Guokui Zheng ◽  
Ziqi Tian ◽  
Qiuju Zhang
Keyword(s):  
Triple Bond ◽  
Density Functional ◽  
Rational Design ◽  
Surface Composition ◽  
Lone Pair ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Boron Doped ◽  
Reduction Catalysts

Electrocatalytic nitrogen reduction reaction (NRR) is a promising and sustainable approach for ammonia production. Since boron as an active center possesses electronic structure similar to that of transition metals with d-orbitals (J. Am. Chem. Soc., 2019, 141 (7), 2884), it is supposed to be able to effectively activate the triple bond in N2. MXenes can be applied as substrates due to the large specific surface area, high conductivity, and tunable surface composition. In this work, the catalytic performance of a series of MXenes-supported single boron atom systems (labeled as B@MXenes) has been systematically studied by using density functional theory (DFT). B@Nb4C3O2, B@Ti4N3O2, and B@Ti3N2O2 were screened out owing to outstanding catalytic activity with limiting potentials of −0.26, −0.15, and −0.10 V, respectively. Further analysis shows that the unique property of boron that can intensely accept lone pair and back-donate the anti-bond of nitrogen contributes to the activation of inert triple bond. This work provides a new idea for the rational design of NRR catalyst and is of great significance for the future development of nitrogen reduction catalysts.

Promoting Nitrogen Electroreduction to Ammonia with Bismuth Nanocrystals and Potassium Cations in Water

2020 ◽  
Author(s):  
Jaecheol Choi ◽  
Hoang-Long Du ◽  
Manjunath Chatti ◽  
Bryan H. R. Suryanto ◽  
Alexandr Simonov ◽  
...  
Keyword(s):  
Electrocatalytic Activity ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Aqueous Electrolyte Solutions

We demonstrate that bismuth exhibits no measurable electrocatalytic activity for the nitrogen reduction reaction to ammonia in aqueous electrolyte solutions, contrary to several recent reports on the highly impressive rates of Bi-catalysed electrosynthesis of NH<sub>3</sub> from N<sub>2</sub>.

Boosting electrochemical nitrogen reduction reaction performance of two-dimensional Mo porphyrin monolayers via turning the coordination environment

2021 ◽  
Vol 23 (7) ◽  
pp. 4178-4186
Author(s):  
Shiqiang Liu ◽  
Zhiwen Cheng ◽  
Yawei Liu ◽  
Xiaoping Gao ◽  
Yujia Tan ◽  
...  
Keyword(s):  
Energy Conversion ◽  
Reduction Reaction ◽  
Metal Catalysts ◽  
Two Dimensional ◽  
Coordination Environment ◽  
Nitrogen Reduction ◽  
Reaction Performance ◽  
Conversion Efficiencies

Designing atomically dispersed metal catalysts for the nitrogen reduction reaction (NRR) is an effective approach to achieve better energy conversion efficiencies.

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