Oxidation of CO on a carbon-based material composed of nickel hydroxide and hydroxyl graphene oxide, (Ni4(OH)3-hGO) - A first-principles calculation

Chen Hao Yeh, Jia Jen Ho

研究成果: 雜誌貢獻文章

1 引文 斯高帕斯(Scopus)

摘要

Nickel or nickel hydroxide clusters and graphene oxide (GO) composites are novel nanomaterials in the application of electrochemical catalysts. In this work, we calculated the energy of Ni4 adsorbed onto saturated hydroxyl graphene oxide (hGO), which forms a Ni4(OH)3 cluster on the hydroxyl graphene oxide (Ni4(OH)3-hGO) and releases 4.47 eV (5.22 eV with DFT-D3 correction). We subsequently studied the oxidation of CO on the Ni4(OH)3-hGO system via three mechanisms - LH, ER and carbonated mechanisms. Our results show that the activation energy for oxidation of the first CO molecule according to the ER mechanism is 0.14 eV (0.12 eV with DFT-D3 correction), much smaller than that with LH (Ea = 0.65 eV, 0.61 eV with DFT-D3 correction) and with carbonated (Ea = 1.28 eV, 1.20 eV with DFT-D3 correction) mechanisms. The barrier to oxidation of the second CO molecule to CO2 with the ER mechanism increases to 0.43 eV (0.37 eV with DFT-D3 correction), but still less than that via LH (Ea = 1.09 eV, 1.07 eV with DFT-D3 correction), indicating that CO could be effectively oxidized through the ER mechanism on the Ni4(OH)3/hGO catalyst.

原文英語
頁(從 - 到)7555-7563
頁數9
期刊Physical Chemistry Chemical Physics
17
發行號11
DOIs
出版狀態已發佈 - 2015 三月 21

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

指紋 深入研究「Oxidation of CO on a carbon-based material composed of nickel hydroxide and hydroxyl graphene oxide, (Ni<sub>4</sub>(OH)<sub>3</sub>-hGO) - A first-principles calculation」主題。共同形成了獨特的指紋。

引用此