22 research outputs found
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened
Unveiling Static and Dynamic Structures of Pd Clusters Influenced by Al<sub>2</sub>O<sub>3</sub> Surfaces: DFT and AIMD Studies
Metal nanoparticles (MNPs) supported on oxides are used
in various
catalytic reactions, such as petrochemical processes and exhaust gas
purification. Metal–support interactions (MSIs) between MNPs
and oxides affect the morphology and thermal stability of the MNPs,
which are known to be related to the catalytic activity of the MNPs.
However, the effect of MSIs is still a matter of debate. We conducted
density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) to investigate the geometric structure and migration
behavior of Pd clusters on various Al2O3 surfaces.
The MSIs of the Pd clusters with different Al2O3 surfaces resulted in different morphologies of the clusters. The
shape of Pd clusters on α-Al2O3(0001)
were deformed to oblate and on γ-Al2O3(110) to prolate. On the other hand, the shape of Pd clusters on
γ-Al2O3(100) did not change from that
in a vacuum. The migration rate of Pd clusters was also affected by
the MSI, which was higher on γ-Al2O3(110)
than on α-Al2O3(0001) and γ-Al2O3(100). To evaluate the interactions between Pd
clusters and Al2O3 surfaces, we calculated the
interaction energies for Pd clusters with various sizes on Al2O3 surfaces. The interaction energy of Pd/Al2O3 systems depended on the coordination number
(CN, number of bonds per Pd atom) of Pd–Al and Pd–O.
Despite the smaller atomic density of Al and O of the γ-Al2O3(110) surface than that of α-Al2O3(0001) and γ-Al2O3(100)
surfaces, the number of bonds formed between Pd clusters and γ-Al2O3(110) was greater than that of α-Al2O3(0001) and γ-Al2O3(100). According to AIMD simulations and perpendicular displacements
of Al and O atoms bound to the Pd cluster on the Al2O3 surface from the bare Al2O3 surface,
coordinatively unsaturated Al3+ sites on γ-Al2O3(110) were more flexible than those on α-Al2O3(0001) and γ-Al2O3(100). The flexibility of γ-Al2O3(110)
facilitated the formation of bonds with the Pd cluster, resulting
in stronger MSIs. When the coordinatively unsaturated Al3+ sites were hydrated, the MSIs were found to be weakened