Copper atoms embedded in hexagonal boron nitride as potential catalysts for CO oxidation: a first-principles investigation

RSC Advances ◽  
2014 ◽  
Vol 4 (73) ◽  
pp. 38750-38760 ◽  
Author(s):  
Xin Liu ◽  
Ting Duan ◽  
Yanhui Sui ◽  
Changgong Meng ◽  
Yu Han
Keyword(s):  
Charge Transfer ◽  
Boron Nitride ◽  
Co Oxidation ◽  
First Principles ◽  
Hexagonal Boron Nitride

The embedment in h-BN makes Cu states compatible to reactant states and facilitates the charge transfer for reaction to proceed.

Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: a first-principles investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10452-10459 ◽  
Author(s):  
Xin Liu ◽  
Ting Duan ◽  
Changgong Meng ◽  
Yu Han
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Co Oxidation ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Single Atom ◽  
Vacancy Defects

Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations.

scholarly journals First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

2021 ◽  
Vol 125 (6) ◽  
pp. 1325-1335 ◽  
Author(s):  
Cesar Jara ◽  
Tomáš Rauch ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Ariel Norambuena ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Carbon Clusters ◽  
Single Photon Emitters

First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

2018 ◽  
Vol 5 (5) ◽  
pp. 055041 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Xiaohui Wang ◽  
Fawei Zheng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study ◽  
Defective Graphene

Interfacial-Bonding-Regulated CO Oxidation over Pt Atoms Immobilized on Gas-Exfoliated Hexagonal Boron Nitride

2017 ◽  
Vol 2 (29) ◽  
pp. 9412-9419 ◽  
Author(s):  
Xin Liu ◽  
Hongdan Zhu ◽  
Roberto Linguerri ◽  
Yu Han ◽  
Gilberte Chambaud ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Co Oxidation ◽  
Hexagonal Boron Nitride ◽  
Interfacial Bonding

First-principles study on the heterostructure of twisted graphene/hexagonal boron nitride/graphene sandwich structure

2021 ◽  
Author(s):  
Yiheng Chen ◽  
Wen-Ti Guo ◽  
Zi-si Chen ◽  
Suyun Wang ◽  
Jian-Min Zhang
Keyword(s):  
Phase Transition ◽  
Boron Nitride ◽  
Charge Density ◽  
First Principles ◽  
Sandwich Structure ◽  
Hexagonal Boron Nitride ◽  
Mulliken Population ◽  
Metal Insulator ◽  
Insulator Phase Transition ◽  
Twisted Graphene

Abstract In recent years, the discovery of "magic angle" graphene has given new inspiration to the formation of heterojunctions. Similarly, the use of hexagonal boron nitride, known as white graphene, as a substrate for graphene devices has more aroused great interest in the graphene/hexagonal boron nitride (G/hBN) heterostructure system. Based on the first principles method of density functional theory, the band structure, density of states, Mulliken population, and differential charge density of a tightly packed model of twisted graphene/hexagonal boron nitride/graphene (G/hBN/G) sandwich structure have been studied. Through the establishment of heterostructure models TBG inserting hBN with different twisted angles, it was found that the band gap, Mulliken population, and charge density, exhibited specific evolution regulars with the rotation angle of the upper graphene, showing novel electronic properties and realizing metal-insulator phase transition. We find that the particular value of the twist angle at which the metal-insulator phase transition occurs and propose a rotational regulation mechanism with angular periodicity. Our results have guiding significance for the practical application of heterojunction electronic devices.

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