2000
DOI: 10.1021/jp000011e
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Adsorption and Decomposition of H2S on MgO(100), NiMgO(100), and ZnO(0001) Surfaces:  A First-Principles Density Functional Study

Abstract: The adsorption and dissociation of H2S on MgO(100), Ni-doped MgO(100), and ZnO(0001) was studied using first-principles density-functional calculations (DFT-GGA) and periodic supercells. The bonding of H2S and its S-containing dissociated species (HS and S) is substantially stronger on ZnO(0001) than on MgO(100), making dissociation easier on zinc oxide. This behavior can be explained by the smaller ionicity in ZnO, which leads to a larger electron density around the Zn atoms and a larger reactivity toward S-c… Show more

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Cited by 167 publications
(145 citation statements)
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References 77 publications
(157 reference statements)
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“…Therefore, we can conclude that gaseous products of heterogeneous reaction of OCS over MgO include CO 2 , H 2 S, and SO 2 . Figure 6 shows the dynamic changes of in situ DRIFTS spectra for the MgO sample exposed to a flow of dry 1000 ppm of OCS/N 2 and then dry OCS/air at 303 K. The surface HS, which is formed from the dissociative adsorption of H 2 S on MgO, 38,39 was observable in dry nitrogen ( Figure 6A, spectra a-d), while it decreased quickly when O 2 was introduced into the feed gas ( Figure 6A, spectra e-h). We also observed the decrease of HS at 2578 cm -1 in intensity as a function of time in Figures 1 and 2.…”
Section: Heterogeneous Reaction Of Ocs On Mgo In Flowmentioning
confidence: 99%
“…Therefore, we can conclude that gaseous products of heterogeneous reaction of OCS over MgO include CO 2 , H 2 S, and SO 2 . Figure 6 shows the dynamic changes of in situ DRIFTS spectra for the MgO sample exposed to a flow of dry 1000 ppm of OCS/N 2 and then dry OCS/air at 303 K. The surface HS, which is formed from the dissociative adsorption of H 2 S on MgO, 38,39 was observable in dry nitrogen ( Figure 6A, spectra a-d), while it decreased quickly when O 2 was introduced into the feed gas ( Figure 6A, spectra e-h). We also observed the decrease of HS at 2578 cm -1 in intensity as a function of time in Figures 1 and 2.…”
Section: Heterogeneous Reaction Of Ocs On Mgo In Flowmentioning
confidence: 99%
“…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. The experimental reported data confirm our DFT findings.…”
Section: And the Sensor (H-o)mentioning
confidence: 72%
“…Nano sized MgO, catalyses transesterification reaction as a basic heterogeneous catalyst. When Mg atoms located at corner or edge sites of MgO nano particles have a relatively low coordination number and a positive charge that is substantially smaller than that in the bulk [18,19]. These cations are expected to be the chemically active sites of the nanoparticles [20,21].…”
Section: Transesterification Mechanismmentioning
confidence: 99%