A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective

A novel composite of CdS nanorods growing on a polyaniline-Cd2+ particles surface with excellent formaldehyde gas sensing properties at low temperature

“…6c, it can be seen that CdS has a certain response to formaldehyde gas, which may be caused by the density of states for CdS matching with the HOMO-LUMO levels of the target formaldehyde molecules. 31,32 From Fig. 6d, it is also shown that CdS/PANI has much higher response to formaldehyde gas in low temperature, which suggested that the combination of CdS and PANI might have led to much better the matching between the density of states for CdS and the HOMO-LUMO levels of the target formaldehyde molecules than that of pure CdS.…”

A phenazine-conjugated microporous polymer-based quartz crystal microbalance for sensitive detection of formaldehyde vapors at room temperature: an experiment and density functional theory study

“…In this regard, comparison of adsorption of HCHO on other surfaces can be insightful. Ganji et al 77 reported its adsorption on h-AlN, h-SiC, and graphene with values ranging from −0.640 for the former to −0.220 eV for the latter, and about −400 meV for h-SiC. An adsorption energy of about −2.9 eV was reported by Wu for the more reactive TiO 2 surface.…”

Investigation and comparison of graphene nanoribbon and carbon nanotube based SARS-CoV-2 detection sensors: An ab initio study

“…Then, the actual DFT-NEGF computations are performed with the following parameters: the density mesh cutoff is 680eV, exchange-correlation functional is generalized gradient approximation (GGA) [ 81 ], iteration algorithm is pulay mixer with 20 history steps. The DFT computations include van der Waals dispersion corrections as used in various studies in the literature [ [82] , [83] , [84] , [85] ]. It is worth noting that the number of atoms is on the order of thousands for the sensor as shown in Table 1 and the DFT-NEGF computations of these large molecules are performed in QuantumATK® with the utilization of intelligent computational load distribution among processors on the simulation servers having 128 GB of RAM each.…”