DFT Study of Potential Barriers and Trajectory of CO2 Adsorption/Desorption As Well As Dissociation on Clusters Simulating Fe (100), Fe (110), and Fe (111) Facets

Tolkachev, N.N.; Pokusaeva, Y.A.; Bogdan, V.I.

Авторы: Tolkachev N.N., Pokusaeva Ya A., Bogdan V.I.
Журнал: Russian Journal of Physical Chemistry A
Том: 97
Номер: 8
Год издания: 2023
Издательство: Pleiades Publishing, Ltd
Местоположение издательства: Road Town, United Kingdom
Первая страница: 1782
Последняя страница: 1791
DOI: 10.1134/s0036024423080289
Аннотация: Abstract—Density functional theory calculations (DFT) were performed to investigate the Fe-facet effect onthe CO2 potential barrier as well as trajectory of CO2 adsorption. It was found that potential barrier of CO2adsorption on Fe (111) is almost absent (~0.01 eV). At the same time, potential barriers of CO2 adsorption onFe (100) and Fe (110) are 0.1 and 0.26 eV, correspondingly. The most stable configuration of CO2 adsorptionon different Fe facets under consideration is CO2 adsorbed on Fe (111) with heat effect –1.16 eV, whereasadsorption energies of CO2 on Fe (100) and Fe (110) are –0.87 and –0.15 eV, correspondingly. Found valuesare in good agreement with literature data. Most energetically favorable trajectory of the CO2 adsorptionpasses through 2-fold adsorption site (located near two neighbor Fe atoms) in case of f lat Fe facets (100) and(110). Unexpectable tend to spontaneous dissociation of CO2 molecule on desorption stage was found at dis-tance ~2.66 Å above Fe (100) surface. Analysis of electron spin distributions allows one to conclude that dis-sociation is caused by excitation of CO2 molecule accompanied with rearrangement of the spin density of theboth CO2 molecule and surface Fe (100) atoms rather than charge transfer. CO2 dissociation on adsorptionstage on Fe (100) facet was not found as well as it was not observed over other Fe facets both on desorptionand on adsorption stages.
Добавил в систему: Богдан Татьяна Вениаминовна

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DFT Study of Potential Barriers and Trajectory of CO2 Adsorption/Desorption As Well As Dissociation on Clusters Simulating Fe (100), Fe (110), and Fe (111) Facetsстатья

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