A Cu(111) supported h-BN nanosheet: a potential low-cost and high-performance catalyst for CO oxidation

Abstract

A Cu(111) supported h-BN nanosheet (h-BNNS) has been systematically investigated by first-principles DFT using dispersion corrections. During the interaction between Cu and h-BNNS, the electrons migrate from the metal to the h-BNNS, leading to the formation of gap states above and under the Fermi level. Significant electrons are observed to migrate from the supported h-BNNS to the O2 molecule, resulting in the activation of the adsorbed O2. While for the unsupported h-BNNS, the absorbed O2 is almost intact with a very weak binding energy. CO oxidation is chosen as a benchmark probe reaction to better understand the enhanced catalytic activity induced by the Cu(111) metal substrate. The calculated energy barrier of the reaction CO + O2* → CO2* + O* is found to be only 0.51 eV with a large exothermicity of -2.93 eV. Even for the process of CO reacting with the residual atomic O* to generate CO2*, the barrier is found to be nearly null, helping the catalyst to facilely recover itself. Our calculation results suggest that the Cu(111) supported h-BNNS is a potential low cost and high activity catalyst for CO oxidation.

Solution Processed Boron Nitride Nanosheets: Synthesis, Assemblies and Emerging Applications

“…It is believed that bare BNNS without doping can also be catalytically active with the support of Ni (111), where Ni (111) substrate can greatly enhance the adsorption of O 2 , OOH, OH, and O on BN/Ni (111) . Similar first‐principles DFT modeling also indicated that BNNS on Cu (111) can be an efficient catalyst for CO oxidation …”

Double-well potential energy surface in the interaction between h-BN and Ni(111)

“…[10][11][12] Recent theoretical investigations have also suggested that metal-supported nanosheets of h-BN might be active for both CO oxidation and oxygen reduction reaction (ORR). 13,14 Indeed, the combined experimental and theoretical study of Uosaki et al demonstrated that h-BN supported on Au(111) surface has much better catalytic activity for ORR than a pure Au(111) electrode. 2 These authors suggested that defective h-BN nanosheets with edge sites play an important role in the ORR.…”

Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride

“…This barrier is lower as compared to metal-doped catalysts (such as M-BN (M = Co)). [47,48] M-PMA (M = Pt, Fe, Ir, Rh, Ru,Cu(111) and Ni(111))), [49][50][51] and lower than that of boron and nitrogen doped grapheme (0.84 eV). [52] Although the barrier of this step for Ru-embedded h-BN (0.41 eV) [45] and Pt 1 /FeO x (0.48 eV) [3] is lower, the barriers of the second oxygen transfer (0.71 and 0.77 eV) in these two systems are higher as compared to that of three silicon-doped h-BN (0.72/0.43 eV).…”