Structures, stabilities and electronic properties of Pt-Rh clusters based on DFT and Sutton-Chen potential

Wu, Xia; Wang, Guangyu; Du, Rongbin; Tang, Sai

doi:10.1016/j.chemphys.2020.110751

Cited by 7 publications

(2 citation statements)

References 58 publications

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“…The theoretical works relevant to dimerization of ethanol to ethyl acetate on pure Cu surfaces and alloys were also reported recently. [18][19][20][21][22][23] Due to the potential applications of ethanol fuel cells, many catalytic studies of ethanol oxidation were also been conducted recently on Ir [24][25][26][27][28][29] as well as other catalysts The study of nanosized metal clusters, such as Pt, [59][60][61][62][63][64][65][66][67] Au, [68][69][70][71] Pd, [72][73][74][75][76][77][78][79] Cu, [80][81][82][83][84] Ir, [85][86][87] and the alloys, [88][89][90][91][92][93][94]…”

Section: Introductionmentioning

confidence: 99%

Rate-Limiting Reaction of Dehydrogenative Dimerization of Ethanol to Ethyl Acetate and Hydrogen on Cu, Cu2, and Cu13 Clusters: Size Dependence

Sun

et al. 2023

Preprint

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The reaction mechanisms of hydrogen and ethyl acetate formation from ethanol dehydrogenation in the presence of a single Cu atom, Cu2, and Cu13 were studied using density functional theory (DFT) calculations. The rate-limiting step was found to be dependent on the Cu cluster size. The acetaldehyde prefers desorbing from Cu clusters due to its low adsorption energy on Cu, rather than dehydrogenating to acetyl. The vibrational frequencies of the system and temperature also affect the reaction mechanism. The HOMO-LUMO gap of the Cu13 cluster rarely altered by adsorption species while that of a single Cu and Cu2 changed substantially when reactive species adsorbed on a single Cu atom or Cu2 cluster. This work also illustrates that the reaction mechanisms are sensitive to the size of Cu clusters.

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Section: Introductionmentioning

confidence: 99%

Rate-Limiting Reaction of Dehydrogenative Dimerization of Ethanol to Ethyl Acetate and Hydrogen on Cu, Cu2, and Cu13 Clusters: Size Dependence

Sun

et al. 2023

Preprint

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“…Nonetheless, the integration of Zr into the Pt-40Rh alloy matrix in a solid solution form introduces complexities in discerning its configuration and the resultant impact on mechanical properties at high temperatures, utilizing conventional experimental methodologies. [10].…”

Section: Introductionmentioning

confidence: 99%

Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations

Li,

Yuan,

Wang

et al. 2023

Crystals

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Zirconium (Zr) element doping has proven to be an effective strategy for reinforcing the strength and toughness of Pt-Rh alloys. However, the incorporation of Zr into Pt-Rh alloy in solid solution form renders its microstructural observation challenging through experimental means, thus complicating the elucidation of its underlying mechanisms. Therefore, this study employs density functional theory-based first-principles calculations to investigate the mechanical and thermodynamic properties of Pt-40Rh-xZr (x = 0, 0.1, 0.5, 1.0) alloys. The results reveal that with an increasing Zr weight percentage, Young’s modulus, and hardness of Pt-40Rh-xZr alloys exhibit a trend of an initial decrease followed by a subsequent increase. Notably, at a Zr weight percentage of 1.0 wt.%, the alloy Pt-40Rh-1.0Zr demonstrates the highest Young’s modulus (329.119 GPa) and hardness (10.590 GPa). Concurrently, thermodynamic calculations indicate that as Zr content increases, the crystal thermal stability of Pt-40Rh-xZr alloys initially decreases before rising again. More specifically, the coefficient of thermal expansion for Pt-40Rh-1.0Zr is merely 89.518% of that observed in Pt-40Rh. These results imply that incorporating 1.0 wt.% Zr results in the most substantial enhancement in the comprehensive mechanical properties of the Pt-40Rh-xZr alloy. Consequently, this study offers theoretical insights that can guide the extended application of Pt-Rh alloys.

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Effect of Zr substitution on structural, electronic, thermodynamic and optical properties of $$(\textrm{HfO}_2)_{\text{p}}$$ clusters: a DFT study of $$(\textrm{HfO}_2)_{\textrm{p}}$$ and $$\textrm{Hf}_{\textrm{q}} \textrm{Zr}_{\text {r}} \textrm{O}_{2(\textrm{q}+\textrm{r})}$$ clusters

Kashyap,

Batra

2024

J Nanopart Res

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Structures, stabilities and electronic properties of Pt-Rh clusters based on DFT and Sutton-Chen potential

Cited by 7 publications

References 58 publications

Rate-Limiting Reaction of Dehydrogenative Dimerization of Ethanol to Ethyl Acetate and Hydrogen on Cu, Cu2, and Cu13 Clusters: Size Dependence

Rate-Limiting Reaction of Dehydrogenative Dimerization of Ethanol to Ethyl Acetate and Hydrogen on Cu, Cu2, and Cu13 Clusters: Size Dependence

Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations

Effect of Zr substitution on structural, electronic, thermodynamic and optical properties of $$(\textrm{HfO}_2)_{\text{p}}$$ clusters: a DFT study of $$(\textrm{HfO}_2)_{\textrm{p}}$$ and $$\textrm{Hf}_{\textrm{q}} \textrm{Zr}_{\text {r}} \textrm{O}_{2(\textrm{q}+\textrm{r})}$$ clusters

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