Density functional study on H2S adsorption on Pd(111) and Pd/γ-Al2O3(110) surfaces
Source abstract
Abstract
Abstract Density functional theory is employed to investigate H 2 S adsorption on perfect, defect, step Pd(111) and Pd/γ-Al 2 O 3 (110) surfaces at different coverage. The adsorption of one and two H 2 S molecules are completely dissociative adsorption on the Pd(111) surfaces; three H 2 S molecules adsorption is mixed adsorption on the prefect and defect Pd(111) surfaces, and completely dissociative adsorption on the step Pd(111) surface, while the most stable adsorption is partially dissociative adsorption on γ-Al 2 O 3 (110) and Pd/γ-Al 2 O 3 (110) surfaces. The adsorption energies of H 2 S on the defect and step Pd(111) surfaces are stronger than those on the perfect Pd(111) surface, and the existence of defect and step can enhance the H 2 S adsorption activity of Pd adsorbents at 0.11 ML. It is found that the γ-Al 2 O 3 supported single Pd atom reduces H 2 S adsorption activity at low coverage, and γ-Al 2 O 3 support enhances the activity of Pd for H 2 S adsorption at high coverage. The results show that the total adsorption energies increase as the coverage increases on Pd surfaces, and the stepwise adsorption energies decrease as the coverage increases. The stepwise adsorption energies show that the full monolayer H 2 S adsorption on the various surfaces is thermodynamically favorable.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Industrial Gas Emission Control · nanoparticles nucleation surface interactions · ZnO doping and properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (38)
Show source-provided references
1. Sorbents for mercury capture from fuel gas with application to gasification systems10.1021/ie060456a ↗
2. Metal sorbents for high temperature mercury capture from fuel gas10.1016/j.fuel.2007.05.015 ↗
3. Surface characterization of Pd/Al2O3 sorbents for mercury capture from fuel gas10.1080/10241220802509432 ↗
4. Density functional theory study of mercury adsorption on metal surfaces10.1103/PhysRevB.77.115412 ↗
5. Palladium-Iron bimetal sorbents for simultaneous capture of hydrogen sulfide and mercury from simulated syngas10.1021/ef2015974 ↗
6. Effects of pretreatment of Pd/AC sorbents on the removal of Hg0 from coal derived fuel gas10.1016/j.fuproc.2014.11.038 ↗
7. Pd/Al2O3 sorbents for elemental mercury capture at high temperatures in syngas10.1021/ie501292a ↗
8. Surface characterization of palladium-alumina sorbents for high-temperature capture of mercury and arsenic from fuel gas10.1016/j.fuel.2009.09.030 ↗
9. Pd/activated carbon sorbents for mid-temperature capture of mercury from coal-derived fuel gas10.1016/j.jes.2014.05.016 ↗
10. Kinetics of hydrogen absorption by chemically modified Pd(110)10.1016/0039-6028(86)90093-2 ↗
11. Density functional theory studies of sulfur binding on Pd, Cu and Ag and their alloys10.1016/j.susc.2003.08.053 ↗
12. Density functional theory study of adsorption and decomposition of H2S on Pd(111), Cu(111), and PdCu(110)
13. First-principles studies of H2S adsorption and dissociation on metal surfaces10.1016/j.susc.2008.07.001 ↗
14. Adsorption and decomposition of H2S on Pd(111) surface: a first-principles study10.1016/j.cattod.2004.10.006 ↗
15. Investigation on adsorption and decomposition of H2S on Pd(100) surface: a DFT study10.1016/j.susc.2014.07.020 ↗
16. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
17. Palladium based sorbents for high temperature arsine removal from fuel gas10.1016/j.fuel.2011.05.012 ↗
18. Nucleation of Pdn (n=1-5) clusters and wetting of Pd particles on γ-Al2O3 surfaces: a density functional theory study10.1103/PhysRevB.75.045427 ↗
19. DFT study of the interaction of a single palladium atom with γ-alumina surfaces: the role of hydroxylation
20. Influence of the hydroxylation of γ-Al2O3 surfaces on the stability and diffusion of single Pd atoms: a DFT study10.1021/jp0554240 ↗
21. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
22. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
23. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
24. DFT study of Hg adsorption on M-substituted Pd (111) and PdM/γ-Al2O3 (110) (M=Au, Ag, Cu) surfaces10.1016/j.apsusc.2015.07.086 ↗
25. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
26. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
27. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
28. Effect of the damping function in dispersion corrected density functional theory10.1002/jcc.21759 ↗
29. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
30. Elastic constants of β tin from 4.2°K to 300°K10.1103/PhysRev.120.1658 ↗
31. Use of DFT to achieve a rational understanding of acid-basic properties of γ-alumina surfaces10.1016/j.jcat.2004.04.020 ↗
32. Molecular force field and structure of hydrogen sulfide: recent microwave results10.1016/0022-2860(75)80094-9 ↗
33. Mechanistic study of alcohol dehydration on γ-Al2O310.1021/cs300176d ↗
34. A first-principles study of Hg adsorption on Pd (111) and Pd/γ-Al2O3 (110) surfaces10.1016/j.apsusc.2014.09.164 ↗
35. Effect of surface hydroxyls on CO2 hydrogenation over Cu/γ-Al2O3 catalyst: a theoretical study10.1021/jp206065y ↗
36. Influence of the hydroxylation of γ-Al2O3 surfaces on the stability and growth of Cu for Cu/γ-Al2O3 catalyst: A DFT study10.1016/j.apsusc.2013.01.139 ↗
37. H2 dissociation on γ-Al2O3 supported Cu/Pd atoms: A DFT investigation10.1016/j.apsusc.2013.11.019 ↗
38. Isopropanol adsorption on γ-Al2O3 surfaces: a computational study10.1016/j.molcata.2009.01.024 ↗