New phases of 3d-transition metal–cerium binary compounds: an extensive structural search

Sun, Xiaorui; Lei, Yawei; Zhou, Rulong; Qu, Bingyan; Li, Dongdong; Zhang, Bo; Zeng, Xiao Cheng

doi:10.1039/c7ra07103e

Cited by 13 publications

(4 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The diffraction peaks at 2 θ of 28.5, 33.0, 47.5, 59.1, 63.9, 67.5, 69.5, 76.6, and 79.1 are assigned to CeO 2 , and the characteristic diffraction peaks of Ni were 44.5, 51.7, and 76.3, respectively. Furthermore, due to the strong interaction between some Ni and Ce, a complex Ni‐Ce binary intermetallic compound was formed at 2 θ of 56.3 . Compared with the fresh catalysts, a carbon deposition peak was formed at 2 θ = 22.6 after steam reforming.…”

Section: Resultsmentioning

confidence: 99%

Development of activated biochar supported Ni catalyst for enhancing toluene steam reforming

2020

View full text Add to dashboard Cite

Catalytic steam reforming of tar is considered to be an attractive pathway for tar removal and H 2 production in the modern world. In this study, activation of biochar (B) from pine wood pyrolysis was performed to boost its specific surface area and pore structure. The activated biochar (AB) was used as a catalyst support with the aim to enhance the catalytic activity. The catalytic reforming performance of toluene over Ni/AB catalyst was investigated, and the catalytic behavior of Ni/AB catalysts was compared with Ni/Al 2 O 3 and Ni/B. The effect of potassium hydroxide (KOH) to biochar ratio, Ni loading, reforming temperature, weight hourly space velocity and steam to carbon ratio(S/C) on the performance of Ni/AB catalysts were studied. The results showed that Ni/AB catalysts exhibited a superior catalytic activity for carbon conversion and H 2 production to Ni/B and Ni/Al 2 O 3 catalysts. In addition, high carbon conversion (86.2%) and H 2 production (64.3%) can be achieved with Ni/AB catalyst under the optimal operating conditions. Furthermore, in order to improve the stability of the Ni/AB catalyst, Ce was introduced to Ni/AB catalyst. According to stability tests, the H 2 concentration of Ni-Ce/AB catalysts was still higher than 2.24 mmol/min even after 20 hours reaction.

show abstract

Section: Resultsmentioning

confidence: 99%

Development of activated biochar supported Ni catalyst for enhancing toluene steam reforming

2020

View full text Add to dashboard Cite

show abstract

“…The polymorphism in Ce is also well established [83], where different stable phases α, α', β, γ, δ have been reported at different thermodynamic conditions [84,85]. Other noted properties, e.g., superconductivity [86,87], heavy-fermion behavior [88,89], and complex magnetic properties [90][91][92] due to varying oxidation states of Ce (nonmagnetic Ce 4+ ([Xe]4 f 0 ), magnetic Ce 3+ ([Xe]4 f 1 )) make Cerium based system an interesting playground for new discoveries [93].…”

Section: Resultsmentioning

confidence: 99%

Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

Singh,

Del Rose,

Vazquez

et al. 2022

Preprint

View full text Add to dashboard Cite

We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formationenthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been sparse due to limited availability of reliable datasets. In this work, we developed an 'in-house' rare-earth database with more than 600+ compounds, each entry was populated with formation enthalpy and related atomic features using high-throughput density-functional theory (DFT). The SISSO (sure independence screening and sparsifying operator) based machine-learning method with meaningful atomic features was used for training and testing the formation enthalpies of rare earth compounds. The complex lattice function coupled with the machine-learning model was used to explore the effect of transition metal alloying on the energy stability of Ce based cubic Laves phases (MgCu 2 type). The SISSO predictions show good agreement with high-fidelity DFT calculations and X-ray powder diffraction measurements. Our study provides quantitative guidance for compositional considerations within a machine-learning model and discovering new metastable materials. The electronic-structure of Ce-Fe-Cu based compound was also analyzed in-depth to understand the electronic origin of phase stability. The interpretable analytical models in combination with density-functional theory and experiments provide a fast and reliable design guide for discovering technologically useful materials.

show abstract

“…Recently, the rapid improvement of computational resources and methods has led to the appearance of many new methods for crystal structure prediction [19], which use physical phenomena (simulated annealing) or mathematical algorithms (Basin Hopping, Genetic Algorithm...). The widely used evolutionary algorithm (EA) belongs to one of the most effective methods and shows pertinent results [20,21].…”

Section: Crystal Structure Prediction Approachmentioning

confidence: 99%

Hydrogen storage in MgX (X = Cu and Ni) systems - is there still news?

Lefèvre

Saitzek

Desfeux

et al. 2018

Journal of Power Sources

View full text Add to dashboard Cite

New phases of 3d-transition metal–cerium binary compounds: an extensive structural search

Abstract: The phase stabilities, structural features, electronic and mechanical properties of 3d transitional metal–cerium binary compounds were systematically studied.

Cited by 13 publications

References 53 publications

Development of activated biochar supported Ni catalyst for enhancing toluene steam reforming

Development of activated biochar supported Ni catalyst for enhancing toluene steam reforming

Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

Hydrogen storage in MgX (X = Cu and Ni) systems - is there still news?

Contact Info

Product

Resources

About