Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction

2021 ◽  
Vol 77 ◽  
pp. 244-251
Author(s):  
Lakshitha Jasin Arachchige ◽  
Yongjun Xu ◽  
Zhongxu Dai ◽  
Xiao Li Zhang ◽  
Feng Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Double Transition

Using the NN dipole as a theoretical indicator for estimating the electrocatalytic performance of active sites in the nitrogen reduction reaction: single transition metal atoms embedded in two dimensional phthalocyanine

2020 ◽  
Vol 8 (7) ◽  
pp. 3598-3605 ◽  
Author(s):  
Fangfang Liu ◽  
Luying Song ◽  
Yunxia Liu ◽  
Fangfang Zheng ◽  
Lu Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Triple Bond ◽  
Active Sites ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Electrocatalytic Performance ◽  
Transition Metal Atoms ◽  
Single Transition

The dipole of the NN triple bond in an adsorbed N2 molecule as an efficient theoretical indicator for estimating NRR activities.

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

Design of Efficient Catalysts with Double Transition Metal Atoms on C2N Layer

2016 ◽  
Vol 7 (9) ◽  
pp. 1750-1755 ◽  
Author(s):  
Xiyu Li ◽  
Wenhui Zhong ◽  
Peng Cui ◽  
Jun Li ◽  
Jun Jiang
Keyword(s):  
Transition Metal ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Double Transition

scholarly journals Screening Highly Efficient Hetero-Diatomic Doped PC6 Electrocatalysts For Selective Nitrogen Reduction to Ammonia

2021 ◽  
Author(s):  
Qiuling Jiang ◽  
Yanan Meng ◽  
Kai Li ◽  
Ying Wang ◽  
Zhijian Wu
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Synergistic Effects ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Nitrogen Reduction ◽  
Highly Efficient ◽  
Metal Atoms ◽  
Transition Metal Atoms

Abstract Searching for highly efficient electrocatalysts toward nitrogen reduction reaction (NRR) is an important but challenging task for nitrogen utilization in industry. Here we have systematically designed a series of hetero-diatomic catalysts (DACs), in which transition metal atoms (Ti, V, Cr, Mn, Fe, Co, and Ni) are dispersed on PC6 monolayer to form AB@PC6 (A, B= Ti, V, Cr, Mn, Fe, Co, and Ni). Employing density functional theory (DFT) calculation, the V and Cr co-doped PC6 monolayer (VCr@PC6) among the 21 AB@PC6 catalysts is the most promising catalyst due to its low limiting potential of -0.41V, relatively low energy barrier, and high ammonia selectivity toward hydrogen evolution reaction (HER). Insights on the high NRR activity of VCr@PC6 are also explored. The synergistic effect in DACs facilitates the electron transfer from metal pairs to PC6 monolayer, as well as suppresses the HER, leading to high selectivity and Faradaic efficiency. This work not only aims to seek the efficient DACs towards N2 reduction but also provides insights towards synergistic effects between hetero-atoms for the rational design of DACs.

Insight into the Activity and Stability of Transition-Metal Atoms Embedded in MnO for Triiodide Reduction Reaction

2019 ◽  
Vol 7 (23) ◽  
pp. 19303-19310
Author(s):  
Suxia Liang ◽  
Jinwen Hu ◽  
Chao Zhu ◽  
Xuedan Song ◽  
Heming Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Insight Into
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