Pd speciation on black phosphorene in a CO and C₂H₄ atmosphere: a first-principles investigation

Abstract

Deposited transition metal clusters and nanoparticles are widely used as catalysts and have long been thought stable in reaction conditions. We investigated the electronic structure and stability of freestanding and...

Evolution of Graphene Supported RuN (N=1–4) Clusters in CO Atmosphere: A First‐Principles Investigation

“…Principally, this structure reorganization would have strong impact to the stability of the Ru species. However, the current results do not support the direct correlation of this reorganization to the potential formation of atomically dispersed surface Ru species as active sites for conversion of substrates as found in other deposited transition metal systems [41] . Instead, the aforementioned results suggest direct formation of multinuclear Ru carbonyl clusters either in gas phase or as surface species (Figures 2345).…”

“…However, the current results do not support the direct correlation of this reorganization to the potential formation of atomically dispersed surface Ru species as active sites for conversion of substrates as found in other deposited transition metal systems. [41] Instead, the aforementioned results suggest direct formation of multinuclear Ru carbonyl clusters either in gas phase or as surface species (Figures 2-5). To bridge the gap, the stability of GRu N (CO) M species with N = 1 and 2 were normalized with respect to N and compared at P CO of 0.01 atm (Figure 6) and 14.85 atm (Figure S5).…”

Adsorption Structures, Vibrational Raman Spectra and Chemical Binding Properties of Thioglycolic Acid on Cu(111) Surfaces: A DFT Study

“…DG f has a negative value, indicating that the species is stable, the larger its absolute value, the more stable it is. [52,53] (3) G corr ¼ H corr À TS corr (4) In equation 3. G ðT;pÞ is calculated Gibbs free energy for a specifically optimized structure at the Kelvin temperature T and 1 standard atmosphere, E Cu 111 ð Þþadsorbate corresponds to the total electronic energy.…”

“…where $${{{\rm \Delta }{\rm G}}_{f}}$$ represents the Gibbs free energy change of TGA adsorbed on Cu(111) at room temperature. $${{{\rm \Delta }{\rm G}}_{f}}$$ has a negative value, indicating that the species is stable, the larger its absolute value, the more stable it is [52,53] . $${{G}_{Cu\left(111\right)+adsorbate}}$$ , $${{G}_{Cu\left(111\right)}}$$ and $${{G}_{absorbate}}$$ represent Gibbs free energies of complexes, bare Cu(111), and adsorbed molecules, respectively. $$$\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {{\bf G}}_{({\bf T},{\bf p})}={{\bf E}}_{{\bf C u}\left(111\right)+{\bf a d s o r b a t e}}+{{\bf G}}_{{\bf c o r r}}\hfill\cr}}$$$ $$$\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {{\bf G}}_{{\bf c o r r}}={{\bf H}}_{{\bf c o r r}}-{\bf T}{{\bf S}}_{{\bf c o r r}}\hfill\cr}}$$$ …”