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author:

Zuo Hui-Wen (Zuo Hui-Wen.) [1] | Lu Chun-Hai (Lu Chun-Hai.) [2] | Ren Yu-Rong (Ren Yu-Rong.) [3] | Li Yi (Li Yi.) [4] (Scholars:李奕) | Zhang Yong-Fan (Zhang Yong-Fan.) [5] (Scholars:章永凡) | Chen Wen-Kai (Chen Wen-Kai.) [6] (Scholars:陈文凯)

Indexed by:

Scopus SCIE PKU CSCD

Abstract:

The structural and electronic properties of Pt-4 nanoparticles adsorbed on monolayer graphitic carbon nitride (Pt-4/g-C3N4), as well as the adsorption behavior of oxygen molecules on the Pt-4/g-O3N4 surface have been investigated through first-principles density-functional theory (DFT) calculations with the generalized gradient approximation (GGA). The interaction of the oxygen molecules with the bare g-C3N4 and the Pt-4 clusters was also calculated for comparison. Our calculations show that Pt nanoparticles prefer to bond with four edge N atoms on heptazine phase g-C3N4 (HGCN) surfaces, forming two hexagonal rings. For s-triazine phase g-C3N4 (TGCN) surfaces, Pt nanoparticles prefer to sit atop the single vacancy site, forming three bonds with the nearest nitrogen atoms. Stronger hybridization of the Pt nanoparticles with the sp(2) dangling bonds of neighboring nitrogen atoms leads to the Pt-4 clusters strongly binding on both types of g-C3N4 surface. In addition, the results from Mulliken charge population analyses suggest that there are electrons flowing from the Pt clusters to g-C3N4. According to the comparative analyses of the O-2 adsorbed on the Pt-4/HGCN, Pt-4/TGCN, and pure g-C3N4 systems, the presence of metal clusters promotes greater electron transfer to oxygen molecules and elongates the O-O bond. Meanwhile, its greater adsorbate-substrate distortion and large adsorption energy render the Pt-4/HGCN system slightly superior to the Pt-4/TGCN system in catalytic performance. The results validate that being supported on g-C3N4 may be a good way to modify the electronic structure of materials and their surface properties improve their catalytic performance.

Keyword:

Adsorption Density functional theory Graphitic carbon nitride Oxygen molecule Photocatalyst Pt cluster

Community:

  • [ 1 ] [Zuo Hui-Wen]Fuzhou Univ, Dept Chem, Fuzhou 350116, Peoples R China
  • [ 2 ] [Li Yi]Fuzhou Univ, Dept Chem, Fuzhou 350116, Peoples R China
  • [ 3 ] [Zhang Yong-Fan]Fuzhou Univ, Dept Chem, Fuzhou 350116, Peoples R China
  • [ 4 ] [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Peoples R China
  • [ 5 ] [Lu Chun-Hai]Chengdu Univ Technol, Coll Nucl Technol & Automat Engn, Chengdu 610059, Peoples R China
  • [ 6 ] [Ren Yu-Rong]Changzhou Univ, Sch Marterials Sci & Engn, Changzhou 213164, Jiangsu, Peoples R China
  • [ 7 ] [Chen Wen-Kai]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian Province, Peoples R China
  • [ 8 ] [Chen Wen-Kai]Fuzhou Univ, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Peoples R China;;[Chen Wen-Kai]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian Province, Peoples R China;;[Chen Wen-Kai]Fuzhou Univ, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China

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Source :

ACTA PHYSICO-CHIMICA SINICA

ISSN: 1000-6818

CN: 11-1892/O6

Year: 2016

Issue: 5

Volume: 32

Page: 1183-1190

0 . 7 6 7

JCR@2016

1 0 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:235

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 36

SCOPUS Cited Count: 39

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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