2020
DOI: 10.1088/1572-9494/ab690d
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A periodic DFT study on adsorption of small molecules (CH4, CO, H2O, H2S, NH3) on the WO3 (001) surface-supported Au

Abstract: Gas molecules (such as CH4, CO, H2O, H2S, NH3) adsorption on the pure and Au-doped WO3(001) surface have been studied by Density functional theory calculations with generalized gradient approximation. Based on the the calculation of adsorption energy, we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001) surface. We have also compared the adsorption energy of five different gas molecules on the WO3(001) surface, our calculatio… Show more

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Cited by 17 publications
(3 citation statements)
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“…And the adsorption parameters of ammonia on several kinds of adsorbents are shown in Table . The adsorption energies and electronic properties of ammonia adsorbing on the Al- and Ga-BN are significantly higher compared to those reported for it adsorbing on pristine graphene, and it is also comparable to the reported adsorption energy of ammonia on Ni-doped graphyne …”
Section: Results and Discussionmentioning
confidence: 99%
“…And the adsorption parameters of ammonia on several kinds of adsorbents are shown in Table . The adsorption energies and electronic properties of ammonia adsorbing on the Al- and Ga-BN are significantly higher compared to those reported for it adsorbing on pristine graphene, and it is also comparable to the reported adsorption energy of ammonia on Ni-doped graphyne …”
Section: Results and Discussionmentioning
confidence: 99%
“…In particular, due to its ultra-thin thickness, atomic thin 2D nanomaterials have high surface volume ratio and large related charge transfer between gas molecules and substrates [23], which makes them effective adsorbents for gas molecules indispensable for sensing, catalysis, energy conversion and storage technologies [24][25][26]. Many people try to use metal oxide semiconductor as the sensitive functional material of gas sensor, such as WO 3 [27], ZnO [28], NiO [29], Tl 2 O [30] and CuO [31]. Vanadium dioxide (VO 2 ) has recently attracted considerable attention due to its unique properties which distinguish it from other traditional metal oxide semiconductor materials, namely semiconductor to metal transition (SMT) around 68 • C [32].…”
Section: Introductionmentioning
confidence: 99%
“…At present, SnO 2 [40], WO 3 [27], In 2 O 3 [41,42], TiO 2 [43] and other nano-morphology metal oxide semiconductors have been widely studied for detecting target gases due to their low cost, high sensor response and good stability. As a candidate material for gas sensor, VO 2 has attracted wide attention in the experiment [44][45][46][47].…”
Section: Introductionmentioning
confidence: 99%