Adsorption of molecular oxygen on doped graphene: atomic, electronic and magnetic properties

By Jiayu Dai, Jianmin Yuan. 2010

234 citations recorded by the source corpus.

Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density-functional theory in order to clarify if ${\text{O}}_{2}$ can change the possibility of using doped graphene for gas sensors, electronic, and spintronic devices. ${\text{O}}_{2}$ is physisorbed on B-, and N-doped graphene with small adsorption energy and long distance from the graphene plane, indicating the oxidation will not happen; chemisorption is observed on Al-, Si-, P-, Cr- and Mn-doped graphene. The local curvature caused by the large bond length of X-C (X represents the dopants) relative to C-C bond plays a very important role in this chemisorption. The chemisorption of ${\text{O}}_{2}$ induces dramatic changes of electronic structures and localized spin polarization of doped graphene, and in particular, chemisorption of ${\text{O}}_{2}$ on Cr-doped graphene is antiferromagnetic. The analysis of electronic density of states shows the contribution of the hybridization between O and dopants is mainly from the $p$ or $d$ orbitals. Furthermore, spin density shows that the magnetization locates mainly around the doped atoms, which may be responsible for the Kondo effect. These special properties supply a good choice to control the electronic properties and spin polarization in the field of graphene engineering.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/24b521654e92d1da26bfe72e2b7dec3cc60e55fa

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In Electrical and Electronic Engineering

1. I. Torres
2. Seyed Mohammad Javad Zeidi
3. Sadegh Mehdi Aghaei
4. M. Monshi
5. I. Calizo

In Materials Chemistry

1. I. Torres
2. Seyed Mohammad Javad Zeidi
3. Sadegh Mehdi Aghaei
4. M. Monshi
5. I. Calizo
6. Alexander A. Balandin

Citations in the corpus

• DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor (2018, background): “ of the various nanomaterials [13, 14, 15, 16, 17, 18, 19]. It has been reported that the sensitivity of graphene-based gas sensors can be significantly improved by introducing the dopants or defects [18, 20, 21, 22, 23, 24]. Zhang et al. discovered strong interactions between Bdoped, N-doped, and d”