Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Abstract

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

Adsorption of singlet and triplet oxygen on B-doped graphene: adsorption and electronic characteristics

“…Although there are few studies on oxygen adsorption, 13,16,36 the effect of the spin nature of the molecule on the electronic structure and the adsorption characteristics are not yet considered. The majority of the previous studies deal with adsorption on pristine graphene surfaces, other graphenebased materials, 14 and a few on transition metal doped 23,30 and on defective graphene.…”

“…Using the computational rstprinciples technique, Nakamura et al 26 found that oxygen atoms selectively adsorb on intrinsic graphene, forming epoxide rings and modifying structural and electrical characteristics. There have been a few experimental 5,[27][28][29] and theoretical attempts 13,16,[30][31][32][33][34][35][36][37] to explore the sensing of molecular dioxygen, O 2 , on pristine and doped graphene monolayers. Some earlier literature reveals attempts to make oxygen sensors 27,28 with monolayer graphene.…”

“…All the theoretical investigations predict only weak adsorptions with molecular oxygen, 16,[30][31][32][33][34][35][36][37] and some studies indicate increased oxygen sensitivity aer doping with silicon. 30,33 It is also suggested that Si-doped surfaces can be a metal-free catalyst for oxygen reduction reactions (ORRs).…”

“…29 The adsorption of O 2 is also facilitated by topological defects and compressive mechanical strain. 36 With their pioneering work, Dai and colleagues found that dioxygen adsorbs onto B-doped and N-doped (each with a single atom of dopant) weakly. In contrast, it is more robust with transition metal doped surfaces.…”

“… 29 The adsorption of O 2 is also facilitated by topological defects and compressive mechanical strain. 36 …”