DFT study on the sulfurization mechanism during the desulfurization of H2S on the ZnO desulfurizer

H2S adsorption and decomposition on the gradually reduced α-Fe2O3(001) surface: A DFT study

“…Interaction for the case shown in Fig MgO(100) [55] and ZnO(0001) [56] surfaces (-0.56 eV and -0.53 eV), while weaker than that on Cu 2 O(111) [57], CuO(111) [58], and Al 2 O 3 (110) [59] (-0.90 eV, -0.82 eV, and -1.52 eV, respectively). According to Table 4, the parameters in our work are in good agreement with other theoretical results.…”

Highly sensitive and selective ammonia gas sensors based on PbS quantum dots/TiO2 nanotube arrays at room temperature

“…Therefore, the above special advantages may favor for their further applications. As the operating temperature is related with the reaction energies and activation energy between ammonia molecules and the sensing layer [42], and they are influenced by the kinds, morphologies and surface states and the energy structures of the sensing materials [43]. In our case, as the sensitized PbS QDS could favor to increase the depletion layer and exposure more active sites to react with the target gas, which may increase the gas response as shown in Fig.…”

Individual Gas Molecules Detection Using Zinc Oxide–Graphene Hybrid Nanosensor: A DFT Study

“…The adsorption energy of H 2 S on the ZnO-graphene compound is −1.01 eV which is accompanied by a charge transfer of 0.121 e from the molecule to the sensor. H 2 S prefers to dissociatively adsorb on the ZnO (1010) surface with an adsorption energy of −1.36 eV [88]. Moreover, the calculated E ad of H 2 S on the ZnO-graphene compound is higher than the values reported for its adsorption on the pristine graphene (−0.11 eV) [89], pristine ZnO (0001) (−0.91 eV) [90], and pristine hexagonal monolayer ZnO (−0.54 eV) [91] surfaces, proposing the great capability of the ZnO-graphene hybrid for H 2 S dissociation.…”