Adsorption of formaldehyde molecule on Stone–Wales defected graphene doped with Cr, Mn, and Co: A theoretical study

• Published in: Computational materials science Vol. 83; pp. 398 - 402
• Main Authors: Zhou, Qingxiao, Wang, Chaoyang, Fu, Zhibing, Tang, Yongjian, Zhang, Hong
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.02.2014; Elsevier
• Subjects: Adsorption; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Density functional theory; Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; General equipment and techniques; Graphene; H2CO molecule; Instruments, apparatus, components and techniques common to several branches of physics and astronomy; Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; Physics; Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing; Stone–Wales defect; Structure of solids and liquids; crystallography; Thin films and multilayers; Density functional theory; H2CO molecule; Adsorption; Stone–Wales defect; Graphene; Stone-Wales defect; Chemisorption; Electrical conductivity; Doping; H; Hybridization; Electronic density of states; Formaldehyde; Bond lengths; CO molecule; Binding energy; Transition element additions; Density functional method; Atomic structure; Gas sensors; Stone Wales defect
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2013.11.036

•The presence of Stone–Wales defect in graphene enhanced the adsorption of H2CO molecule.•There was chemical bond forming between H2CO molecule and TM atoms (Cr, Mn and Co) doped defected graphene.•The adsorption of H2CO molecule changed the conductance and magnetic properties of Cr and Mn doped defected graphene. Adsorption of H2CO molecule on Cr, Mn and Co doped Stone–Wales defected graphene were theoretically studied using density functional theory (DFT) method. It was found that H2CO molecule had no considerable interaction with perfect or SW-defected graphene, but the presence of Stone–Wales defect in graphene enhanced the adsorption of H2CO, which exhibited larger binding energy and smaller bond distance. Chemisorptions were observed on the transition metal (TM) atoms (Cr, Mn and Co) doped structures. Compared with TM-doped perfect graphene, the binding energy of H2CO molecule on TM-doped defective graphene can be enlarged by the introduction of SW-defect. The density of states (DOS) showed that the contribution of hybridization between O atom of H2CO molecule and transition metal atom is mainly from the p or d orbitals. Furthermore, adsorption of H2CO affected the electronic conductance of the Cr and Mn doped defective graphene, which can be seen signal of gas sensor. It is expected that the results could provide useful information for the design of H2CO sensing devices.