DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface
Само за регистроване кориснике
2023
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The rapid development of the materials science implies a need for efficient, practical and
economical screening methods to predict and tailor required material properties. Ab
initio screening of calculable target material properties has emerged in the last decade
with the development of computational speed, particularly in the field of electrocatalysis
[1], photochemistry, and adsorption [2]. Calculation of adhesion energies of metals is a
common approach in investigation of the stability of metallic overlayers on various
supports. In this contribution, we present a screening of adhesion energies of several
transition metals on high-symmetry sites of rutile TiO2(001) surface model, using spinrestricted DFT – GGA calculations, with ultrasoft pseudopotentials in a plane-wave
basis set (Figure 1).
According to the general trends obtained, adsorption energy decreases from 8th to 10th
group in periode, and also decreases in group with the increase of atomic number. To
confirm the...se prepositions and get more precise results, spin-polarized calculations
should be performed instead of spin-restricted.
Извор:
9th Conference of Young Chemists of Serbia : Book of abstracts, 2023Издавач:
- Belgrade : Serbian Chemical Society and Serbian Young Chemists' Club
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
Колекције
Институција/група
VinčaTY - CONF AU - Jovanović, Dunja AU - Kovačević, Marija AU - Živković, Sanja AU - Vasić Anićijević, Dragana PY - 2023 UR - https://vinar.vin.bg.ac.rs/handle/123456789/12332 AB - The rapid development of the materials science implies a need for efficient, practical and economical screening methods to predict and tailor required material properties. Ab initio screening of calculable target material properties has emerged in the last decade with the development of computational speed, particularly in the field of electrocatalysis [1], photochemistry, and adsorption [2]. Calculation of adhesion energies of metals is a common approach in investigation of the stability of metallic overlayers on various supports. In this contribution, we present a screening of adhesion energies of several transition metals on high-symmetry sites of rutile TiO2(001) surface model, using spinrestricted DFT – GGA calculations, with ultrasoft pseudopotentials in a plane-wave basis set (Figure 1). According to the general trends obtained, adsorption energy decreases from 8th to 10th group in periode, and also decreases in group with the increase of atomic number. To confirm these prepositions and get more precise results, spin-polarized calculations should be performed instead of spin-restricted. PB - Belgrade : Serbian Chemical Society and Serbian Young Chemists' Club C3 - 9th Conference of Young Chemists of Serbia : Book of abstracts T1 - DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface UR - https://hdl.handle.net/21.15107/rcub_vinar_12332 ER -
@conference{ author = "Jovanović, Dunja and Kovačević, Marija and Živković, Sanja and Vasić Anićijević, Dragana", year = "2023", abstract = "The rapid development of the materials science implies a need for efficient, practical and economical screening methods to predict and tailor required material properties. Ab initio screening of calculable target material properties has emerged in the last decade with the development of computational speed, particularly in the field of electrocatalysis [1], photochemistry, and adsorption [2]. Calculation of adhesion energies of metals is a common approach in investigation of the stability of metallic overlayers on various supports. In this contribution, we present a screening of adhesion energies of several transition metals on high-symmetry sites of rutile TiO2(001) surface model, using spinrestricted DFT – GGA calculations, with ultrasoft pseudopotentials in a plane-wave basis set (Figure 1). According to the general trends obtained, adsorption energy decreases from 8th to 10th group in periode, and also decreases in group with the increase of atomic number. To confirm these prepositions and get more precise results, spin-polarized calculations should be performed instead of spin-restricted.", publisher = "Belgrade : Serbian Chemical Society and Serbian Young Chemists' Club", journal = "9th Conference of Young Chemists of Serbia : Book of abstracts", title = "DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface", url = "https://hdl.handle.net/21.15107/rcub_vinar_12332" }
Jovanović, D., Kovačević, M., Živković, S.,& Vasić Anićijević, D.. (2023). DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface. in 9th Conference of Young Chemists of Serbia : Book of abstracts Belgrade : Serbian Chemical Society and Serbian Young Chemists' Club.. https://hdl.handle.net/21.15107/rcub_vinar_12332
Jovanović D, Kovačević M, Živković S, Vasić Anićijević D. DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface. in 9th Conference of Young Chemists of Serbia : Book of abstracts. 2023;. https://hdl.handle.net/21.15107/rcub_vinar_12332 .
Jovanović, Dunja, Kovačević, Marija, Živković, Sanja, Vasić Anićijević, Dragana, "DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface" in 9th Conference of Young Chemists of Serbia : Book of abstracts (2023), https://hdl.handle.net/21.15107/rcub_vinar_12332 .