Graphitic carbon nitrides as platforms for single-atom photocatalysis

2021 ◽  
Author(s):  
Felippe M. Colombari ◽  
Marcos A. R. da Silva ◽  
Mauricio S. Homsi ◽  
Beatriz R. L. de Souza ◽  
Milenny Araujo ◽  
...  
Keyword(s):  
Graphitic Carbon ◽  
Single Atom ◽  
Metal Atoms ◽  
Carbon Nitrides

Adding single metal atoms to graphitic carbon nitrides alters their properties, impacting their use in photocatalysis.

Unexpected monoatomic catalytic-host synergetic OER/ORR by graphitic carbon nitride: density functional theory

Nanoscale ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 5064-5071 ◽  
Author(s):  
Yong Wu ◽  
Can Li ◽  
Wei Liu ◽  
Huanhuan Li ◽  
Yinyan Gong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Functional Theory ◽  
Metal Atoms

Although single metal atoms (SMAs) have been extensively investigated as unique active sites in single-atom catalysts, the possible active sites of the host catalysts have been unfortunately neglected in previous studies.

scholarly journals Functionalized Graphitic Carbon Nitrides for Environmental and Sensing Applications

2021 ◽  
pp. 2000073
Author(s):  
Tuçe Fidan ◽  
Milad Torabfam ◽  
Qandeel Saleem ◽  
Chao Wang ◽  
Hasan Kurt ◽  
...  
Keyword(s):  
Graphitic Carbon ◽  
Sensing Applications ◽  
Carbon Nitrides

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.

scholarly journals First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation

2019 ◽  
Vol 4 (3) ◽  
pp. 65 ◽  
Author(s):  
Yi Liu ◽  
Li-Ming Yang ◽  
Eric Ganz
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Low Temperatures ◽  
Hexagonal Boron Nitride ◽  
Superior Performance ◽  
Single Atom ◽  
Boron Nitride Nanosheets ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Reaction Processes

We evaluated isolated transition metal atoms (Sc, Ti, V, Cr, Mn, and Ni) embedded in hexagonal-BN as novel single atom catalysts for CO oxidation. We predicted that embedded Ni atoms should have superior performance for this task. Ti, V, and Mn bind CO2 too strongly and so the reaction will not proceed smoothly. We studied the detailed reaction processes for Sc, Cr, and Ni. The Langmuir–Hinshelwood (LH), Eley–Rideal (ER), and the new termolecular Eley–Rideal (TER) processes for CO oxidation were investigated. Sc was not effective. Cr primarily used the ER process, although the barrier was relatively large at 1.30 eV. Ni was the best of the group, with a 0.44 eV barrier for LH, and a 0.47 eV barrier for TER. Therefore, we predicted that the LH and TER processes could operate at relatively low temperatures between 300 and 500 K.

Graphitic carbon nitride based single-atom photocatalysts

2020 ◽  
Vol 15 (3) ◽  
Author(s):  
Junwei Fu ◽  
Shuandi Wang ◽  
Zihua Wang ◽  
Kang Liu ◽  
Huangjingwei Li ◽  
...  
Keyword(s):  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Single Atom

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.

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