Nobel Metal Based High Entropy Alloy for Conversion of Carbon Dioxide (CO2) to Hydrocarbon

Conversion of carbon-di-oxide into selective hydrocarbon using stable catalyst remains a holy-grail in catalysis community. The high overpotential, stability, and selectivity in use of a single metal-based catalyst still remain a challenge. In current work, instead of using pure noble metals (Ag, Au, and Pt) as the catalyst, a novel nanocrystalline high entropy alloy (HEA: AuAgPtPdCu) has been used for conversion of CO2 into gaseous hydrocarbons. Utilizing an approach of multi-metallic HEA, a Faradaic efficiency of about 100% towards gaseous products is obtained. The reason behind the superior catalytic activity of high entropy alloy (HEA) was established through first-principles based density functional theory (DFT) by comparing it with pristine Cu (111) surface. This is attributed to the reversal in adsorption trends for two out of the total eight intermediates - *OCH3 and *O on Cu(111) and HEA surfaces.

Download Full-text

First-principles study of intermetallic compounds In CrMnFeCoNiZr system high-entropy alloy

International Journal of Modern Physics B ◽

10.1142/s0217979217440076 ◽

2017 ◽

Vol 31 (16-19) ◽

pp. 1744007

Author(s):

Lei Zhang ◽

Yi Xu ◽

Xinggang Li

Keyword(s):

First Principles ◽

Density Functional ◽

Casting Process ◽

High Entropy Alloy ◽

Functional Theory ◽

High Entropy ◽

Calculation Results ◽

Cohesive Energies ◽

Strengthening Phases ◽

Good Agreement

The structural properties, formation heats, cohesive energies, elastic properties and electronic structures of common intermetallics in CrMnFeCoNiZr system high-entropy alloys are analyzed by using density functional theory. The calculation results show that Co1Zr1, Co2Zr1, Fe2Zr1 and Fe[Formula: see text]Zr6 phases may form in the casting process of the alloy, which indicates good agreement with the XRD results of the self-designed alloys. The calculated elastic constants reveal that Co2Zr1, Fe2Zr1 and Fe[Formula: see text]Zr6 are mechanically stable. In addition, the results show that Co2Zr1, Fe2Zr1 and Fe[Formula: see text]Zr6 with high shear modulus and elastic modulus would be excellent strengthening phases in high-entropy alloy and would improve the hardness of the alloys.

Download Full-text

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

New Journal of Chemistry ◽

10.1039/d1nj01705e ◽

2021 ◽

Author(s):

Lanjuan Zhou ◽

Sujing Yu ◽

Yan Yang ◽

Qi Li ◽

Tingting Li ◽

...

Keyword(s):

Density Functional Theory ◽

Noble Metal ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Gas Sensing ◽

Functional Theory ◽

First Principles Study ◽

Gas Molecules ◽

Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Download Full-text

The adsorption of nitrogen oxides on noble metal-doped graphene: The first-principles study

Modern Physics Letters B ◽

10.1142/s0217984919500441 ◽

2019 ◽

Vol 33 (04) ◽

pp. 1950044 ◽

Cited By ~ 2

Author(s):

X. Jia ◽

L. An

Keyword(s):

Gas Sensors ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Functional Theory ◽

Adsorption Effect ◽

Charge Densities ◽

Adsorption Of Nitrogen ◽

Doped Graphene ◽

Metal Doped

The first-principles method based on density functional theory has been used to investigate the adsorption performance of NO/NO2 molecules on intrinsic, Ag-doped, Pt-doped and Au-doped graphene. Results show that graphene doped with Ag/Pt/Au has shorter final adsorption distance, larger adsorption energy and charge transfer amount with NO/NO2 molecules than intrinsic graphene, and the charge densities of doped graphene and NO/NO2 molecules overlap effectively. Therefore, doping graphene with noble metals can greatly enhance the adsorption between graphene and NO/NO2 molecules. Analysis also reveals that Au-doped graphene has the strongest adsorption effect on NO/NO2 molecules, followed by Ag-doped graphene, while Pt-doped graphene has the weakest role on the adsorption of NO/NO2 molecules. The work conducted in this research provides a theoretical guidance for the application of NO/NO2 gas sensors based on graphene.

Download Full-text

A Density Functional Theory Study of the Hydrogen Absorption in High Entropy Alloy TiZrHfMoNb

Inorganic Chemistry ◽

10.1021/acs.inorgchem.0c00989 ◽

2020 ◽

Vol 59 (14) ◽

pp. 9774-9782 ◽

Cited By ~ 1

Author(s):

Jutao Hu ◽

Jinjing Zhang ◽

Haiyan Xiao ◽

Lei Xie ◽

Huahai Shen ◽

...

Keyword(s):

Density Functional Theory ◽

Hydrogen Absorption ◽

Density Functional ◽

High Entropy Alloy ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Entropy

Download Full-text

Aupdagpt Noble High Entropy Alloy and its Surface: A Density Functional Theory Study

SSRN Electronic Journal ◽

10.2139/ssrn.3542977 ◽

2020 ◽

Author(s):

Jingming Shi ◽

Naoyuki Hashimoto

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

High Entropy Alloy ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Entropy

Download Full-text

First-Principles Studies on the Component Dependences of High-Entropy Alloys

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.338.380 ◽

2011 ◽

Vol 338 ◽

pp. 380-383 ◽

Cited By ~ 8

Author(s):

Shao Qing Wang ◽

Heng Qiang Ye

Keyword(s):

First Principles ◽

Density Functional ◽

Lattice Structure ◽

First Principles Calculation ◽

High Entropy Alloys ◽

Functional Theory ◽

High Entropy ◽

Composition Variation ◽

The Density Functional Theory

An elabrate study on the structrural and mechanical properties of the five-element FeNiCrCuCo high-entropy alloys is carried out by first-principles calculation within the density-functional theory. The combination application of plane-wave pseudopotentials and alchemical pseudoatom methods is realized to imitate the random elemental lattice occupation in the alloys. The dependence of composition variation to the crystallographic and thermodynamic properties of FeNiCrCuCo alloys in simple BCC and FCC lattices are investigated. The key role of chromium in strengthening the inter-atomic cohesion and stabilizing the lattice structure of HEAs is suggested.

Download Full-text

Tailoring the Surface Reactivity: Comparison of Pd/Nb(110) and Rh/Nb(110)

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20080745 ◽

2008 ◽

Vol 73 (6-7) ◽

pp. 745-754

Author(s):

Štěpán Pick

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Density Functional Theory Calculations ◽

Surface Reactivity ◽

Metallic Surfaces ◽

Functional Theory ◽

Metal Overlayers ◽

Electron Occupation

Ni, Pd and Pt overlayers deposited on many metallic surfaces show properties resembling those of noble metals. We pose the question whether a similar trend might occur also for other transition-metal overlayers. To this goal, we perform first-principles density-functional theory calculations for Pd(111), Rh(111) surfaces, Pd and Rh epitaxial monolayers deposited on Nb(110), and for CO chemisorption on these systems. Density functional calculations indicate that the behavior of the two overlayers is quite different. Whereas the Rh overlayer on Nb(110) resembles the Rh(111) surface, for the Pd overlayer the electronic structure around the Fermi level is strongly affected by hybridization with Nb electrons, which accounts for unique properties of the overlayer. We expect that the latter mechanism may be of importance just for Pd, Pt, Ni and not for other transition metals with lower d-electron occupation.

Download Full-text

Semiconducting SiGeSn high-entropy alloy: A density functional theory study

Journal of Applied Physics ◽

10.1063/1.5135324 ◽

2019 ◽

Vol 126 (22) ◽

pp. 225703

Author(s):

Duo Wang ◽

Lei Liu ◽

Wenjiang Huang ◽

Houlong L. Zhuang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

High Entropy Alloy ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Entropy

Download Full-text

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03764h ◽

2020 ◽

Vol 22 (41) ◽

pp. 23929-23951

Author(s):

Damian Sobieraj ◽

Jan S. Wróbel ◽

Tomasz Rygier ◽

Krzysztof J. Kurzydłowski ◽

Osman El Atwani ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

First Principles ◽

Short Range ◽

Density Functional ◽

Short Range Order ◽

High Entropy Alloys ◽

Functional Theory ◽

High Entropy ◽

Short Range Ordering

Density Functional Theory (DFT), Cluster Expansion and Monte Carlo simulations have been carried out to investigate the short-range ordering in high-entropy alloys in Cr–Ta–Ti–V–W system as a function of temperature and composition.

Download Full-text