2014
DOI: 10.1007/s11244-014-0267-7
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Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

Abstract: Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer supported on Ni(111) and Cu(111) surfaces have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active on the transition metal support as a result of mixing of the metal d and h-BN π bands.

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Cited by 32 publications
(39 citation statements)
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“…This is in agreement with DFT calculations in literature [29,30,45] ,w hich find that this is the most stable bonding configuration for oxygen adsorbed on h-BN. This speciesw as until now not investigated experimentally,c onsidering that the adsorptioni sa na ctivated process and the relevant activation barrier can only be overcome by using as upersonic molecular beam of molecular oxygen, in our case with ak inetic energy of 0.7 eV.F rom our combined XPS, NEXAFS and UPS results, we conclude that the adsorbed speciesi samolecular rather than in an atomics tate.…”
Section: Discussionsupporting
confidence: 92%
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“…This is in agreement with DFT calculations in literature [29,30,45] ,w hich find that this is the most stable bonding configuration for oxygen adsorbed on h-BN. This speciesw as until now not investigated experimentally,c onsidering that the adsorptioni sa na ctivated process and the relevant activation barrier can only be overcome by using as upersonic molecular beam of molecular oxygen, in our case with ak inetic energy of 0.7 eV.F rom our combined XPS, NEXAFS and UPS results, we conclude that the adsorbed speciesi samolecular rather than in an atomics tate.…”
Section: Discussionsupporting
confidence: 92%
“…[27] When focusing on the oxygen chemistryo fr elated materials, bulk functionalization of graphite yieldingg raphene oxide (GO) was investigated in detail. [29][30][31][32] This substrate is especially interesting, considering that h-BN forms af lat, uniform single layer due to an early perfect lattice match to the substrate. However,G Oa nd reduced GO often have quite different properties than graphened ue to the incorporated oxygen and to ah igh defect density.F or h-BN, theoretical studies show that oxygen functionalizations hould also be possible, in particularw hen supportedo nN i(111).…”
mentioning
confidence: 99%
“…When h-BN nanosheets contact with each other, a depletion layer emerges at the junction interface due to the surface defects of the material. [39][40][41] Under the dark condition, the barrier at the h-BN nanosheet-nanosheet interface due to the depletion layer will hinder carrier transport in the device, dominating the transport of the overlapping nanosheets. This leads to a very low dark current in the BN paper PD.…”
Section: Resultsmentioning
confidence: 99%
“…For the BNNF/Cu(111) interface, the most stable configuration is that N atoms sit on top of Cu atoms with an N-Cu distance of 2.94 Å, while B atoms are located on top of the facecentered-cubic (fcc) hollow sites, which agrees with the theoretical studies. [34,35] Transition metal support can considerably modify the chemical properties of inert monolayer BN due to the mixing between metal-d and BN-p orbitals, and electron sharing at the BN-metal interface. [34][35][36][37][38][39][40] Our DFT calculations show weaker interactions between a water molecule and the terrace of BN/Cu(111) compared to that with the pure Cu(111) surface.…”
Section: (3 Of 7) 1603937mentioning
confidence: 99%