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.

Graphdiyne coordinated transition metals as single-atom catalysts for nitrogen fixation

2020 ◽  
Vol 22 (17) ◽  
pp. 9216-9224 ◽  
Author(s):  
Zhen Feng ◽  
Yanan Tang ◽  
Weiguang Chen ◽  
Yi Li ◽  
Renyi Li ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Transition Metals ◽  
Single Atom ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

2D graphdiyne is a superior candidate for dispersing single transition metal atoms, which can be used as SACs for nitrogen fixation.

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.

scholarly journals Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts

2017 ◽  
Vol 19 (44) ◽  
pp. 30069-30077 ◽  
Author(s):  
Shu-Long Li ◽  
Hui Yin ◽  
Xiang Kan ◽  
Li-Yong Gan ◽  
Udo Schwingenschlögl ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Transition Metal Atoms

We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts.

First-principles study of single transition metal atoms on ZnO for the water gas shift reaction

2017 ◽  
Vol 7 (19) ◽  
pp. 4294-4301 ◽  
Author(s):  
Xiang-Kui Gu ◽  
Chuan-Qi Huang ◽  
Wei-Xue Li
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
First Principles Study ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition ◽  
Shift Reaction ◽  
Water Gas

A single Ni atom substituted on a ZnO surface is a promising catalyst for the water gas shift reaction.

Unravelling the electrochemical mechanisms for nitrogen fixation on single transition metal atoms embedded in defective graphitic carbon nitride

2018 ◽  
Vol 6 (44) ◽  
pp. 21941-21948 ◽  
Author(s):  
Xingzhu Chen ◽  
Xiujian Zhao ◽  
Zhouzhou Kong ◽  
Wee-Jun Ong ◽  
Neng Li
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
High Activity ◽  
Coordination Number ◽  
Active Center ◽  
Carbon Nitride ◽  
Promising Candidate ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

Single transition metal atoms supported by defective g-C3N4 are examined by DFT for electrochemical N2 fixation. The single Ti atom is the most promising candidate for its high activity and stability owing to the coordination number of the active center.

scholarly journals Correction: First-principles study of single transition metal atoms on ZnO for the water gas shift reaction

2017 ◽  
Vol 7 (19) ◽  
pp. 4534-4534
Author(s):  
Xiang-Kui Gu ◽  
Chuan-Qi Huang ◽  
Wei-Xue Li
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
First Principles Study ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition ◽  
Shift Reaction ◽  
Water Gas

Correction for ‘First-principles study of single transition metal atoms on ZnO for the water gas shift reaction’ by Xiang-Kui Gu et al., Catal. Sci. Technol., 2017, DOI: 10.1039/c7cy00704c.

scholarly journals Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Lin Ju ◽  
Xin Tan ◽  
Xin Mao ◽  
Yuantong Gu ◽  
Sean Smith ◽  
...  
Keyword(s):  
First Principles ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Effective Control ◽  
First Principles Calculations ◽  
Electrocatalytic Reduction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Ferroelectric Switching

AbstractEfficient and selective CO2 electroreduction into chemical fuels promises to alleviate environmental pollution and energy crisis, but it relies on catalysts with controllable product selectivity and reaction path. Here, by means of first-principles calculations, we identify six ferroelectric catalysts comprising transition-metal atoms anchored on In2Se3 monolayer, whose catalytic performance can be controlled by ferroelectric switching based on adjusted d-band center and occupation of supported metal atoms. The polarization dependent activation allows effective control of the limiting potential of CO2 reduction on TM@In2Se3 (TM = Ni, Pd, Rh, Nb, and Re) as well as the reaction paths and final products on Nb@In2Se3 and Re@In2Se3. Interestingly, the ferroelectric switching can even reactivate the stuck catalytic CO2 reduction on Zr@In2Se3. The fairly low limiting potential and the unique ferroelectric controllable CO2 catalytic performance on atomically dispersed transition-metals on In2Se3 clearly distinguish them from traditional single atom catalysts, and open an avenue toward improving catalytic activity and selectivity for efficient and controllable electrochemical CO2 reduction reaction.

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