DFT study on the structural, optical and electronic properties of platinum group doped graphene

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

“…The geometry-optimized graphene exhibits three bonding types: C–C, CC, and C–H. The relevant average bond lengths of graphene range from 1.384 to 1.435 for CC and C–C and 1.088 Å for C–H, and these values agree with those in the literature. , When graphene is decorated with the W n O 3 n and CrW n –1 O 3 n clusters, there are no significant changes in the bond lengths, as shown in Figure a. However, a slight increase in the bond lengths has been observed for the isolated W n O 3 n and CrW n –1 O 3 n clusters when compared with our previous work .…”

“…To further understand the nature of charge transfer within graphene composites, the DOSs of s, p, and d angular moment orbitals were obtained and are presented in Figure 2 b. Near the Fermi level, only the peak of the p-orbital is observed and this is due to the sp 2 hybridization π electron cloud as indicated by Kumar et al 34 As the composite is formed, the peaks are observed to be shifted slightly toward the negative energy level, and more peaks emerge within the p-orbital with greater peak spikes of the following order: g-CrW n –1 O 3 n > g-W n O 3 n > graphene. The result indicates that more electrons within the hybridization of sp 2 π clouds of g-CrW n –1 O 3 n are involved in the charge transfer.…”

“…They found that there is van der Waals epitaxy of MX 2 on undoped graphene. In modeling van der Waals (dispersion) interaction, using the vdW-TS scheme, Grimme’s DFT-D2, and DFT-D3 are the common approaches. , Since in the finite system of graphene, coronene molecules were considered as prototypes for the graphene model, − Hughes et al assessed the dispersion interaction with and without Grimme’s D3 corrected DFT for the interaction between the graphene surface and H 2 , NO 2 , H 2 O, and Ar. However, they concluded that there is an undistinguishable result between the functionals and demonstrate the problem with empirically corrected DFT as the large size of the graphene system.…”

Recent advances in density functional theory approach for optoelectronics properties of graphene

“… [ 191 , 192 ] Platinum doped graphene N-type Semiconductor Electronics, Optoelectronics, and sensors. Structural deformities in graphene Rare atomic elements Limited theoretical and experimental studies [ 193 ] …”

Theoretical Insights into the NH3Decomposition Mechanism on the Cu- and Pt- Embedded Graphene Surfaces: A DFT Approach

“…[25][26][27][28][29][30][31] There has been a spike in the number of published studies on the use of metal atom-embedded graphene as a catalyst as a result of the validated technique for finetuning the physicochemical characteristics of graphene by metal atom doping/embedding. 17,[32][33][34][35][36][37][38] Incorporating metal atoms into the graphene framework is a powerful way to increase the electrocatalytic performance of the catalyst. 12,33,[39][40][41][42] Several studies published in recent years have demonstrated that Mn, Al, Cu, Fe, Pt, and Au-doped/embedded graphene catalysts have higher catalytic activity for the NH 3 decomposition process, as well as the other electrochemical reactions.…”