Competitive adsorption of CO and H2 on strained Fe(110) surface

Shou-Ying Li; Wei-Min Zhao; Jian-Hua Qiao; Yong Wang

doi:10.7498/aps.68.20190660

Journals >Acta Physica Sinica >Volume 68 >Issue 21 >Page 217103-1 > Article

Acta Physica Sinica
Vol. 68, Issue 21, 217103-1 (2019)

Competitive adsorption of CO and H₂ on strained Fe(110) surface

Shou-Ying Li^1、2, Wei-Min Zhao^1、*, Jian-Hua Qiao¹, and Yong Wang¹

Author Affiliations

¹Schools of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China

²Schools of Mechanical and Electronic Engineering, Qingdao Binhai University, Qingdao 266555, China

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DOI: 10.7498/aps.68.20190660 Cite this Article

Shou-Ying Li, Wei-Min Zhao, Jian-Hua Qiao, Yong Wang. Competitive adsorption of CO and H₂ on strained Fe(110) surface [J]. Acta Physica Sinica, 2019, 68(21): 217103-1 Copy Citation Text

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Fig. 1. Fe(110) surface and high symmetry sites.Fe(110)面及其对称点

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Projected local density of states from Fe on clean Fe surface and a CO molecular in vacuum (a) and with a CO adsorbed surface (b).CO, Fe(110)面及其top位吸附前后分波态密度图 (a)吸附前; (b)吸附后

Fig. 2. Projected local density of states from Fe on clean Fe surface and a CO molecular in vacuum (a) and with a CO adsorbed surface (b).CO, Fe(110)面及其top位吸附前后分波态密度图　(a)吸附前; (b)吸附后

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Fig. 3. Projected local density of states from Fe on clean Fe surface and a H atom in vacuum (a) and with a H adsorbed surface (b).H与Fe(110)面tf位吸附前后分波态密度图　(a)吸附前; (b)吸附后

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Fig. 4. Potential energy variations of CO and H₂ moving towards Fe(110). CO与H₂吸附过程中的势能变化

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Fig. 5. Relationship between adsorption energy of CO and H₂ and strain. CO吸附能、H₂吸附能和应变之间的关系

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Fig. 6. Relationship between strain and the difference of CO and H₂ adsorption energy. H₂和CO吸附能的差与应变之间的关系

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Fig. 7. Relationship between CO pressure and coverage of HCO的分压与θ_H之间的关系

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吸附物	top	sb	lb	tf
CO	–1.89	–1.64	–1.82	–1.83
CO^[31] (PBE)	–1.88	–1.63	–1.80	—
H₂	–0.47	–0.82	–1.04	–1.33

Table 1.

Adsorption energies of CO and H₂ on high symmetry sites of Fe(110).

CO与H₂在Fe(110)表面不同位置的吸附能(eV)

Shou-Ying Li, Wei-Min Zhao, Jian-Hua Qiao, Yong Wang. Competitive adsorption of CO and H₂ on strained Fe(110) surface [J]. Acta Physica Sinica, 2019, 68(21): 217103-1

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