mzamo shozi | University of KwaZulu-Natal (original) (raw)

Papers by mzamo shozi

Results in chemistry, Jun 1, 2024

Match, 2022

In this paper we report on some mathematical investigations of the chemical process for the hydro... more In this paper we report on some mathematical investigations of the chemical process for the hydrogenolysis of glycerol over a heterogeneous metal catalyst. The main interest of this process is related to the fact that glycerol is produced as a by-product in the production of biodiesel in huge amounts that are expected to exceed the projected demands. This makes the sustainability of biodiesel production depend on the conversion of the glycerol into useful products hence it is a desirable goal to have effective conversion methods. A reaction model from literature is used to derive a system of ordinary differential equations (ODE) which is then analysed using methods from qualitative analysis of ODEs. Numerical solutions of the system are simulated to try and find out the solution's behaviour in the chemistry point of view. It was found that all solutions of the model converge to some stable limit point in a 2-dimensional plane in the positive cone of the R 5 phase space, and the limit point depends on the values of rate constants k i as well as on the hydrogen to glycerol initial ratios. Even though the results are based on a specific kinetic model, it is hoped that they may help in providing tools for better understanding and description of the reaction.

Inorganica Chimica Acta, Sep 1, 2019

A series of four NNN-pyridine based ligands of the general form: pyCH 2 N(R)CH 2 py {R = propyl, ... more A series of four NNN-pyridine based ligands of the general form: pyCH 2 N(R)CH 2 py {R = propyl, tert-butyl, cyclohexyl and phenyl; py = pyridine} were synthesised and characterised. Complexation of each ligand to CoCl 2 ·6H 2 O afforded new Co(II) complexes [Co{pyCH 2 N(R)CH 2 py}Cl 2 ] (R = C 3 H 7 (1), C(CH 3) 3 (2), C 6 H 11 (3) and C 6 H 5 (4)). Single crystal X-ray diffraction data confirmed that complex 1 crystallised as a mononuclear unit and was characterised by a distorted trigonal bypyramidal arrangement of ligands around Co. As catalysts in the oxidation of n-octane using t-BuOOH as oxidant , 2 (10% product yield) was found to be most efficient and the selectivity over 1-4 was predominantly towards 2octanol, after reduction of alkylhydroperoxides by PPh 3. All catalysts were significantly more active in the activation of n-octane using hydrogen peroxide, with a yield of 45% observed over catalyst 3. Furthermore, with H 2 O 2 , all catalysts produced a high concentration of alkylhydroperoxides, with catalyst 4 giving up to 91% alcohols after workup. TONs of up to 1100 were achieved over the Co/H 2 O 2 systems.

Zeitschrift Fur Kristallographie-new Crystal Structures, Sep 25, 2019

C 12 H 9 ClN 2 , monoclinic, P21/c (no. 14), a = 19.0184(3) Å, b = 4.81220(10) Å, c = 11.3896(2) ... more C 12 H 9 ClN 2 , monoclinic, P21/c (no. 14), a = 19.0184(3) Å, b = 4.81220(10) Å, c = 11.3896(2) Å, β = 107.388(1)°, Z = 4, V = 994.75(3) Å 3 , Rgt(F) = 0.0284, wR ref (F 2) = 0.0800, T = 100(2) K. CCDC no.: 1940898 The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. Source of material An ethanoic solution of 2-pyridinecarboxaldehye (1.70 g, 10 mmol) was added to a solution of 4-chloroaniline (1.28 g, 10 mmol) in ethanol and the solution was refluxed for 6 h at a temperature of 100°C. MgSO4 was added once the mixture was cooled to remove excess water, under reduced pressure and the product was dried under vacuum overnight.

ACS omega, Jan 26, 2022

Catalysts featuring 2, 5, and 10 wt % silver supported on alumina were prepared by the deposition... more Catalysts featuring 2, 5, and 10 wt % silver supported on alumina were prepared by the deposition precipitation method and activated under hydrogen. All catalysts were characterized by Brunauer–Emmett–Teller (BET) measurements, inductively coupled plasma-optical emission spectrometry (ICP-OES), backscattered electron scanning electron microscopy (BSE-SEM), high-resolution transmission electron microscopy (HR-TEM), hydrogen-temperature-programmed reduction (H2-TPR), H2-chemisorption, thermogravimetric analysis (TGA), infrared (IR) spectroscopy, X-ray diffraction (XRD), Raman spectroscopy, and isopropylamine (IPA) TPD and evaluated in a continuous plug flow fixed-bed reactor. Metal nanoparticles with average sizes of 4.5, 11.5, and 21.1 nm were identified by HR-TEM for the 2, 5, and 10 wt % Ag/Al2O3 catalysts, respectively. A conversion of 99% was observed for 1-octyne over particles between 10 and 15 nm in size, with stable operation up to 24 h (decreasing thereafter) at a temperature of 140 °C and a pressure of 30 bar in the competitive hydrogenation reaction. No conversion of 1-octene was noted in competitive reactions (mixed 1-octyne and 1-octene feed) but rather a gain of 1-octene throughout the 72 h time-on-stream. The performance of all catalysts was influenced by both the metal and support, where the latter impacted the overall acidity of the catalysts, thus affecting their long-term stability.

Molecular Catalysis, Jun 1, 2022

Catalysts, Apr 13, 2023

This article is an open access article distributed under the terms and conditions of the Creative... more This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY

South African journal of chemistry, Dec 1, 2022

A series of phosphorus and nitrogen-based ethylene oligomerization ligands of the type Ph2PN(X)PP... more A series of phosphorus and nitrogen-based ethylene oligomerization ligands of the type Ph2PN(X)PPh2 where X = i-propyl, n-butyl, ethylbenzene and cyclohexyl substituents are reported. These ligands were functionalized to enable tethering on amino-silica. The free ligands, amino-silica and the tethered ligands were characterized by BET, XRD, IR, TGA and NMR. The catalysts were tested for ethylene oligomerization using Cr(acac)3 (acac = acetylacetonate) as the precursor and MMAO (modified methylaluminoxane) as the activator. The activity and selectivity of these catalysts to 1-octene was monitored at 45 bar ethylene in the temperature range of45-100 °C. The activity of the supported catalysts was comparable to their homogeneous counterparts, surpassing them in some cases and selectivities to 1-octene in the C8 products were as high as 99 wt%. The steric effect of the substituent on the ligand as well as that of the support was found to influence the activity and product distribution.

Applied Organometallic Chemistry, Dec 13, 2019

Tridentate and bidentate Ru (II) complexes were prepared through reaction of four pyridine‐based ... more Tridentate and bidentate Ru (II) complexes were prepared through reaction of four pyridine‐based ligands: pyCH2N(R)CH2py {R = propyl, tert‐butyl, cyclohexyl and phenyl; py = pyridine} with the [(η6‐C6H6)Ru(μ‐Cl)Cl]2 dimer. Crystal structures of the new terdentate Ru (II) complexes [Ru{pyCH2N(R)CH2py}C6H6](PF6)2 (R = C3H7 (1), C (CH3)3 (2), C6H11 (3) and the bidentate Ru (II) complex [Ru{pyCH2N(R)}C6H6]PF6 (R = C6H5 (4)) are reported. It was found that complexes 1, 2, 3 and 4 crystallised as mono‐metallic species, with a piano stool geometry around each Ru centre. All complexes were active in the selective oxidation of n‐octane using t‐BuOOH and H2O2 as oxidants. Complexes 2 and 4 reached a product yield of 12% with t‐BuOOH as oxidant, however, superior yields (23–32%) were achieved using H2O2 over all systems. The selectivity was predominantly towards alcohols (particularly 2‐octanol) over all complexes using t‐BuOOH and H2O2 after reduction of the formed alkylhydroperoxides in solution by PPh3. High TONs of up to 2400 were achieved over the Ru/H2O2 systems.

South African journal of chemistry, 2012

Bis(diphenylphosphino)amine ligands were supported on Merrifield's resin and tested in catalytic ... more Bis(diphenylphosphino)amine ligands were supported on Merrifield's resin and tested in catalytic ethylene oligomerization reactions with a chromium source. The supported ligands were characterized via IR, solid-state NMR, SEM and TGA-DSC. In order to compare activity of the supported and unsupported ligands, homogeneous bis(diphenylphosphino)amine ligands were synthesized and characterized via NMR, elemental analysis, IR and GC-MS. Oligomerization reactions were carried out in a Parr pressure reactor using Cr(acac) 3 as the precursor and MMAO-3A as the activator. The system with the homogeneous ligands proved active in the tetramerization of ethylene, with the selectivity of 1-octene in the C8 fraction being comparable with that mentioned in literature (>98 wt%). When comparing the homogeneous ligands with their heterogeneous counterparts, the latter showed a four-fold drop in activity compared to their homogeneous counterparts. The selectivity towards the main product, 1-octene, was less than 10 wt%. These supported ligands created a system that favoured the formation of C6 products more than any other product, with C6 cyclics (methylcyclopentane and methylenecyclopentane) being the most dominant, probably due to steric effects caused by the polymer chain.

Zeitschrift Fur Kristallographie-new Crystal Structures, Mar 31, 2021

The molecular structure is shown in the figure (hydrogen atoms are omitted for clarity). Table 1 ... more The molecular structure is shown in the figure (hydrogen atoms are omitted for clarity). Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Zeitschrift Fur Kristallographie-new Crystal Structures, Jul 27, 2019

C 12 H 9 BrN 2 , monoclinic, P21/c (no. 14), a = 19.2197(12) Å, b = 4.8579(3) Å, c = 11.4679(9) Å... more C 12 H 9 BrN 2 , monoclinic, P21/c (no. 14), a = 19.2197(12) Å, b = 4.8579(3) Å, c = 11.4679(9) Å, β = 106.880(4)°, V = 1024.60(12) Å 3 , Z = 4, Rgt(F) = 0.0449, wR ref (F 2) = 0.1257, T = 100(2) K. CCDC no.: 1939854 The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. Source of material An ethanolic solution of 2-pyridinecarboxaldehyde (1.07 g, 10 mmol) was added to a solution of 4-bromoaniline (1.72 g, 10 mmol) in ethanol and the solution was refluxed for 6 hours. The reaction mixture was then cooled to room temperature and MgSO4 was added to remove excess water.

Catalysts

The effect of tetrabutylammonium nitrate ([N4444][NO3]) was studied as a surface coating over 1Pd... more The effect of tetrabutylammonium nitrate ([N4444][NO3]) was studied as a surface coating over 1Pd9Ag/Al2O3 and applied in the selective hydrogenation of 1,7-octadiene in a mixture with 1-octene. Weight loadings up to a surface of three monolayers (MLs) were investigated and a further comparison coating with 1-ethylimidazole ([EIM]) was carried out to assess anionic effects in the Solid Catalysts with an Ionic Liquid Layer (SCILLs). Catalysts were characterised by H2-chemisorption, TGA-DSC, BET measurements, XPS, and HR-TEM. Catalytic studies showed that the uncoated and EIM-coated (10 wt%) catalysts gave nearly a 100% conversion of 1,7-octadiene and 1-octene with a selectivity mainly towards octane. Coating with [N4444][NO3] at 1 ML significantly decreased the 1-octene conversion by almost 50%, as well as the selectivity to octane (38%) at close to a 100% diene conversion. However, no net gain in 1-octene in the output stream was noted. At 2 ML IL/EIM coverage, a further decline in ...

Faraday Discussions, 2023

Faraday Discussions, 2018

Carlo Lamberti opened discussion of the paper by Chris-Kriton Skylaris: Do you think that your ap... more Carlo Lamberti opened discussion of the paper by Chris-Kriton Skylaris: Do you think that your approach can be used also to investigate molecular absorption on the surface e.g. using CO as a probe? The coverage-dependent vibrational spectra of CO adsorbed on Pt and Pd nanoparticles (NP) are extremely rich in information and concern the progressive formation of threefold bridged, twofold bridged and linear CO adducts on diff erent (h, k, l) faces, usually (111) and (100). 1-5 The complexity of such spectra contains coverage/size/shape-dependent information that has not been fully extracted so far. The creation, with your computational approach, of a huge library of coverage/size/shape dependent IR spectra, supported by a machine learning approach can potentially represent a breakthrough in the NP morphology determination.

Surface and Interface Analysis, Jul 22, 2016

a y in d u c e d r e d u c tio n of r h e ni u m s al t s a n d s u p p o r t e d oxid e c a t al... more a y in d u c e d r e d u c tio n of r h e ni u m s al t s a n d s u p p o r t e d oxid e c a t alys t s. S u rf a c e a n d In t e rf a c e An alysis 4 9 (3) , p p.

Results in chemistry, Jun 1, 2024

Match, 2022

In this paper we report on some mathematical investigations of the chemical process for the hydro... more In this paper we report on some mathematical investigations of the chemical process for the hydrogenolysis of glycerol over a heterogeneous metal catalyst. The main interest of this process is related to the fact that glycerol is produced as a by-product in the production of biodiesel in huge amounts that are expected to exceed the projected demands. This makes the sustainability of biodiesel production depend on the conversion of the glycerol into useful products hence it is a desirable goal to have effective conversion methods. A reaction model from literature is used to derive a system of ordinary differential equations (ODE) which is then analysed using methods from qualitative analysis of ODEs. Numerical solutions of the system are simulated to try and find out the solution's behaviour in the chemistry point of view. It was found that all solutions of the model converge to some stable limit point in a 2-dimensional plane in the positive cone of the R 5 phase space, and the limit point depends on the values of rate constants k i as well as on the hydrogen to glycerol initial ratios. Even though the results are based on a specific kinetic model, it is hoped that they may help in providing tools for better understanding and description of the reaction.

Inorganica Chimica Acta, Sep 1, 2019

A series of four NNN-pyridine based ligands of the general form: pyCH 2 N(R)CH 2 py {R = propyl, ... more A series of four NNN-pyridine based ligands of the general form: pyCH 2 N(R)CH 2 py {R = propyl, tert-butyl, cyclohexyl and phenyl; py = pyridine} were synthesised and characterised. Complexation of each ligand to CoCl 2 ·6H 2 O afforded new Co(II) complexes [Co{pyCH 2 N(R)CH 2 py}Cl 2 ] (R = C 3 H 7 (1), C(CH 3) 3 (2), C 6 H 11 (3) and C 6 H 5 (4)). Single crystal X-ray diffraction data confirmed that complex 1 crystallised as a mononuclear unit and was characterised by a distorted trigonal bypyramidal arrangement of ligands around Co. As catalysts in the oxidation of n-octane using t-BuOOH as oxidant , 2 (10% product yield) was found to be most efficient and the selectivity over 1-4 was predominantly towards 2octanol, after reduction of alkylhydroperoxides by PPh 3. All catalysts were significantly more active in the activation of n-octane using hydrogen peroxide, with a yield of 45% observed over catalyst 3. Furthermore, with H 2 O 2 , all catalysts produced a high concentration of alkylhydroperoxides, with catalyst 4 giving up to 91% alcohols after workup. TONs of up to 1100 were achieved over the Co/H 2 O 2 systems.

Zeitschrift Fur Kristallographie-new Crystal Structures, Sep 25, 2019

C 12 H 9 ClN 2 , monoclinic, P21/c (no. 14), a = 19.0184(3) Å, b = 4.81220(10) Å, c = 11.3896(2) ... more C 12 H 9 ClN 2 , monoclinic, P21/c (no. 14), a = 19.0184(3) Å, b = 4.81220(10) Å, c = 11.3896(2) Å, β = 107.388(1)°, Z = 4, V = 994.75(3) Å 3 , Rgt(F) = 0.0284, wR ref (F 2) = 0.0800, T = 100(2) K. CCDC no.: 1940898 The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. Source of material An ethanoic solution of 2-pyridinecarboxaldehye (1.70 g, 10 mmol) was added to a solution of 4-chloroaniline (1.28 g, 10 mmol) in ethanol and the solution was refluxed for 6 h at a temperature of 100°C. MgSO4 was added once the mixture was cooled to remove excess water, under reduced pressure and the product was dried under vacuum overnight.

ACS omega, Jan 26, 2022

Catalysts featuring 2, 5, and 10 wt % silver supported on alumina were prepared by the deposition... more Catalysts featuring 2, 5, and 10 wt % silver supported on alumina were prepared by the deposition precipitation method and activated under hydrogen. All catalysts were characterized by Brunauer–Emmett–Teller (BET) measurements, inductively coupled plasma-optical emission spectrometry (ICP-OES), backscattered electron scanning electron microscopy (BSE-SEM), high-resolution transmission electron microscopy (HR-TEM), hydrogen-temperature-programmed reduction (H2-TPR), H2-chemisorption, thermogravimetric analysis (TGA), infrared (IR) spectroscopy, X-ray diffraction (XRD), Raman spectroscopy, and isopropylamine (IPA) TPD and evaluated in a continuous plug flow fixed-bed reactor. Metal nanoparticles with average sizes of 4.5, 11.5, and 21.1 nm were identified by HR-TEM for the 2, 5, and 10 wt % Ag/Al2O3 catalysts, respectively. A conversion of 99% was observed for 1-octyne over particles between 10 and 15 nm in size, with stable operation up to 24 h (decreasing thereafter) at a temperature of 140 °C and a pressure of 30 bar in the competitive hydrogenation reaction. No conversion of 1-octene was noted in competitive reactions (mixed 1-octyne and 1-octene feed) but rather a gain of 1-octene throughout the 72 h time-on-stream. The performance of all catalysts was influenced by both the metal and support, where the latter impacted the overall acidity of the catalysts, thus affecting their long-term stability.

Molecular Catalysis, Jun 1, 2022

Catalysts, Apr 13, 2023

This article is an open access article distributed under the terms and conditions of the Creative... more This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY

South African journal of chemistry, Dec 1, 2022

A series of phosphorus and nitrogen-based ethylene oligomerization ligands of the type Ph2PN(X)PP... more A series of phosphorus and nitrogen-based ethylene oligomerization ligands of the type Ph2PN(X)PPh2 where X = i-propyl, n-butyl, ethylbenzene and cyclohexyl substituents are reported. These ligands were functionalized to enable tethering on amino-silica. The free ligands, amino-silica and the tethered ligands were characterized by BET, XRD, IR, TGA and NMR. The catalysts were tested for ethylene oligomerization using Cr(acac)3 (acac = acetylacetonate) as the precursor and MMAO (modified methylaluminoxane) as the activator. The activity and selectivity of these catalysts to 1-octene was monitored at 45 bar ethylene in the temperature range of45-100 °C. The activity of the supported catalysts was comparable to their homogeneous counterparts, surpassing them in some cases and selectivities to 1-octene in the C8 products were as high as 99 wt%. The steric effect of the substituent on the ligand as well as that of the support was found to influence the activity and product distribution.

Applied Organometallic Chemistry, Dec 13, 2019

Tridentate and bidentate Ru (II) complexes were prepared through reaction of four pyridine‐based ... more Tridentate and bidentate Ru (II) complexes were prepared through reaction of four pyridine‐based ligands: pyCH2N(R)CH2py {R = propyl, tert‐butyl, cyclohexyl and phenyl; py = pyridine} with the [(η6‐C6H6)Ru(μ‐Cl)Cl]2 dimer. Crystal structures of the new terdentate Ru (II) complexes [Ru{pyCH2N(R)CH2py}C6H6](PF6)2 (R = C3H7 (1), C (CH3)3 (2), C6H11 (3) and the bidentate Ru (II) complex [Ru{pyCH2N(R)}C6H6]PF6 (R = C6H5 (4)) are reported. It was found that complexes 1, 2, 3 and 4 crystallised as mono‐metallic species, with a piano stool geometry around each Ru centre. All complexes were active in the selective oxidation of n‐octane using t‐BuOOH and H2O2 as oxidants. Complexes 2 and 4 reached a product yield of 12% with t‐BuOOH as oxidant, however, superior yields (23–32%) were achieved using H2O2 over all systems. The selectivity was predominantly towards alcohols (particularly 2‐octanol) over all complexes using t‐BuOOH and H2O2 after reduction of the formed alkylhydroperoxides in solution by PPh3. High TONs of up to 2400 were achieved over the Ru/H2O2 systems.

South African journal of chemistry, 2012

Bis(diphenylphosphino)amine ligands were supported on Merrifield's resin and tested in catalytic ... more Bis(diphenylphosphino)amine ligands were supported on Merrifield's resin and tested in catalytic ethylene oligomerization reactions with a chromium source. The supported ligands were characterized via IR, solid-state NMR, SEM and TGA-DSC. In order to compare activity of the supported and unsupported ligands, homogeneous bis(diphenylphosphino)amine ligands were synthesized and characterized via NMR, elemental analysis, IR and GC-MS. Oligomerization reactions were carried out in a Parr pressure reactor using Cr(acac) 3 as the precursor and MMAO-3A as the activator. The system with the homogeneous ligands proved active in the tetramerization of ethylene, with the selectivity of 1-octene in the C8 fraction being comparable with that mentioned in literature (>98 wt%). When comparing the homogeneous ligands with their heterogeneous counterparts, the latter showed a four-fold drop in activity compared to their homogeneous counterparts. The selectivity towards the main product, 1-octene, was less than 10 wt%. These supported ligands created a system that favoured the formation of C6 products more than any other product, with C6 cyclics (methylcyclopentane and methylenecyclopentane) being the most dominant, probably due to steric effects caused by the polymer chain.

Zeitschrift Fur Kristallographie-new Crystal Structures, Mar 31, 2021

The molecular structure is shown in the figure (hydrogen atoms are omitted for clarity). Table 1 ... more The molecular structure is shown in the figure (hydrogen atoms are omitted for clarity). Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Zeitschrift Fur Kristallographie-new Crystal Structures, Jul 27, 2019

C 12 H 9 BrN 2 , monoclinic, P21/c (no. 14), a = 19.2197(12) Å, b = 4.8579(3) Å, c = 11.4679(9) Å... more C 12 H 9 BrN 2 , monoclinic, P21/c (no. 14), a = 19.2197(12) Å, b = 4.8579(3) Å, c = 11.4679(9) Å, β = 106.880(4)°, V = 1024.60(12) Å 3 , Z = 4, Rgt(F) = 0.0449, wR ref (F 2) = 0.1257, T = 100(2) K. CCDC no.: 1939854 The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. Source of material An ethanolic solution of 2-pyridinecarboxaldehyde (1.07 g, 10 mmol) was added to a solution of 4-bromoaniline (1.72 g, 10 mmol) in ethanol and the solution was refluxed for 6 hours. The reaction mixture was then cooled to room temperature and MgSO4 was added to remove excess water.

Catalysts

The effect of tetrabutylammonium nitrate ([N4444][NO3]) was studied as a surface coating over 1Pd... more The effect of tetrabutylammonium nitrate ([N4444][NO3]) was studied as a surface coating over 1Pd9Ag/Al2O3 and applied in the selective hydrogenation of 1,7-octadiene in a mixture with 1-octene. Weight loadings up to a surface of three monolayers (MLs) were investigated and a further comparison coating with 1-ethylimidazole ([EIM]) was carried out to assess anionic effects in the Solid Catalysts with an Ionic Liquid Layer (SCILLs). Catalysts were characterised by H2-chemisorption, TGA-DSC, BET measurements, XPS, and HR-TEM. Catalytic studies showed that the uncoated and EIM-coated (10 wt%) catalysts gave nearly a 100% conversion of 1,7-octadiene and 1-octene with a selectivity mainly towards octane. Coating with [N4444][NO3] at 1 ML significantly decreased the 1-octene conversion by almost 50%, as well as the selectivity to octane (38%) at close to a 100% diene conversion. However, no net gain in 1-octene in the output stream was noted. At 2 ML IL/EIM coverage, a further decline in ...

Faraday Discussions, 2023

Faraday Discussions, 2018

Carlo Lamberti opened discussion of the paper by Chris-Kriton Skylaris: Do you think that your ap... more Carlo Lamberti opened discussion of the paper by Chris-Kriton Skylaris: Do you think that your approach can be used also to investigate molecular absorption on the surface e.g. using CO as a probe? The coverage-dependent vibrational spectra of CO adsorbed on Pt and Pd nanoparticles (NP) are extremely rich in information and concern the progressive formation of threefold bridged, twofold bridged and linear CO adducts on diff erent (h, k, l) faces, usually (111) and (100). 1-5 The complexity of such spectra contains coverage/size/shape-dependent information that has not been fully extracted so far. The creation, with your computational approach, of a huge library of coverage/size/shape dependent IR spectra, supported by a machine learning approach can potentially represent a breakthrough in the NP morphology determination.

Surface and Interface Analysis, Jul 22, 2016

a y in d u c e d r e d u c tio n of r h e ni u m s al t s a n d s u p p o r t e d oxid e c a t al... more a y in d u c e d r e d u c tio n of r h e ni u m s al t s a n d s u p p o r t e d oxid e c a t alys t s. S u rf a c e a n d In t e rf a c e An alysis 4 9 (3) , p p.