Methane activation on single-atom Ir-doped metal nanoparticles from first principles

文献情報

出版日 2021-06-30

DOI 10.1039/D1CP02022F

インパクトファクター 3.676

著者

Yugang Ren, Xiaojing Liu, Zhaojun Zhang, Xiangjian Shen

原文を見る

要旨

The breaking of the C–H bond of CH4 is of great importance, and one of the most efficient strategies in heterogeneous catalysis is to alter the electronic structure of a surface by doping it with different metal elements or controlling the stoichiometry. We present an in-depth study on methane activation on pure metal and single-atom Ir-doped alloy nanoparticles, which are constructed based on (100), (110), (111) surfaces using density functional theory (DFT) calculations. DFT results show that the dissociation barriers of CH4 on the Ir-doped alloy surfaces are about 0.3–0.4 eV, much lower than those on the pure metal surfaces (i.e., 0.6–0.8 eV). DFT-based transition state theory further reveals the rates of the first C–H activation on single-atom Ir-doped alloy nanoparticles at the early stages. Importantly, a strong temperature dependence is mainly contributed by the proportion of the exposed (110) surface. The Ir-doped Pt nanoparticle is found to be an efficient catalyst for methane activation in potential industrial applications. These important results are helpful for further designing new metal catalysts for methane activation at the atomic/molecular level.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Methane activation on single-atom Ir-doped metal nanoparticles from first principles

文献情報

おすすめジャーナル

関連文献

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

Back cover

On the thermodynamics of folding of an i-motif DNA in solution under favorable conditions

A computational probe granting insight into intra and inter-stacking interactions in squaraine dye derivatives‡

The kinetics of metal soap crystallization in oil polymers

Interactions in protein solutions close to liquid–liquid phase separation: ethanol reduces attractions via changes of the dielectric solution properties

Influence of the POuN4−u structural units on the formation energies and transport properties of lithium phosphorus oxynitride: a DFT study

Pros and cons of the time-dependent hybrid density functional approach for calculating the optical spectra of solids: a case study of CeO2

Ultrafast dynamics of fully reduced flavin in catalytic structures of thymidylate synthase ThyX

The miscibility and solubility of uric acid and vitamin C in the solution phase and their structural alignment in the solid–liquid interface

こちらもおすすめ

6-(三氟甲基)喹啉二甲酸とは何ですか？

tert-butyl 4-ヒドロキシ-4-メチルázepane-1-カーボキセイランを含む廃棄物はどのように処理すべきですか？

TIPAを取り扱う際の実験室安全事項は何ですか？

間三氟甲基苯乙酸甲酯の主な用途は何ですか？

3-甲硫基苯硼酸频呐酯とは何ですか？

N-[2-(二甲氨基)乙基]-N-甲基甲酰胺は安全ですか？

甲基丙烯酸甲瓦龙酸内酯とは何ですか？

2-メチルフェンチアルデヒドを取り扱う際の実験室安全事項は何ですか？

2,4,6-三氯-5-氟嘧啶はどの業界で使用されていますか？

（S）-2-((叔丁氧基羰基)氨基)-3-(((2-苯基乙酰胺基)甲基)硫基)丙酸とは何ですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

(R)-Rivastigmine

Homovanillic Acid-d3

4-{2-[(9H-Fluoren-9-ylmethoxy)carbonyl]hydrazino}benzoic acid

2-Chloro-N,N-diphenylacetamide

Ethyl 2,2-dimethyl-3-phenylpropanoate

おすすめサプライヤー