Catalytic reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: a first-principles study

文献情報

出版日 2017-10-09

DOI 10.1039/C7CP04740A

インパクトファクター 3.676

著者

Wei-Feng Xie, Hao-Ran Zhu, Shi-Hao Wei, Da-Yin Hua

原文を見る

要旨

The catalytic properties of the magic gold–platinum bimetallic clusters (Au4Pt2 and Au6Pt) for the reduction of SO2 by CO, without or with preadsorbing CO molecules, are firstly investigated using density functional theory calculations. We find that the catalytic activities improve effectively with the preadsorption of CO onto the catalysts and that the catalytic activities of Au6Pt(CO)n are better than those of Au4Pt2(CO)n as more CO molecules are adsorbed onto the catalysts. During the reaction process, the Au4Pt2(CO)n clusters always keep two-dimensional morphologies except for when n = 5 and the Au6Pt(CO)n clusters have three-dimensional geometries except for when n = 0. The most stable adsorption site for SO2 molecules on the catalysts is the site of preadsorbing the next CO molecule on the corresponding catalysts. The largest activation energy (Emaxa) is related to the metal 5d (M-5d) band center and the charge transfer (Ct) as well as the bond length (Rb) between COS and the catalyst contribute to the desorption energy (Ed) of COS corporately. We propose that Au6Pt(CO)6 is a cost-effective gold–platinum bimetallic catalyst for the reduction of SO2 by CO.

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.

Catalytic reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: a first-principles study

文献情報

おすすめジャーナル

関連文献

Multiscale simulations of ligand adsorption and exchange on gold nanoparticles

Anomalies in the low frequency vibrational density of states for a polymer with intrinsic microporosity – the Boson peak of PIM-1

Hidden magnetic order in plutonium dioxide nuclear fuel

Influence of aluminates on the structure and dynamics of water and ions in the nanometer channel of calcium silicate hydrate (C–S–H) gel

Viscous field-aligned water exhibits cubic-ice-like structural motifs

On the aqueous solvation of AsO(OH)3vs. As(OH)3. Born–Oppenheimer molecular dynamics density functional theory cluster studies

Evolution of the topological properties of two-dimensional group IVA materials and device design‡

Contents list

Giant spontaneous exchange bias obtained by tuning magnetic compensation in samarium ferrite single crystals

Dynamics of water in conical solvation shells around a benzene solute under different thermodynamic conditions

こちらもおすすめ

環戊烷-1,3-二甲酸甲酯はどのように合成されますか？

4-メトキシ-1,2,3-スチアゼ-3,5-ジオンとは何ですか？

プロスタグランジンA2について「に適用される法規ガイドラインは何ですか？'

4-アミノ-1-ナフタレン sulfonic 酸についての物理化学的性質は何ですか？

N-GlcNAc-生物素を取り扱う際の実験室安全事項は何ですか？

3-アミノメチルフローラノピペリジン-1-カルボニル酸テルブチルエステルとは何ですか？

6-溴-1-甲基-1H-ベンゾ[d][1,2,3]三氮唑はどのように合成されますか？

4-硫代尿苷はどのように合成されますか？

ブレインナトリユリックペプチド32ラットとは何ですか？

1-(3-氮杂啶)-4-羟基哌啶双盐酸盐の物理化学的性質は何ですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

Ethyl 3-amino-3-phenylpropanoate

3-Chloropropyl carbonochloridate

Galantamine EP Impurity C (Dihydro Galantamine)

N-Ethyl-N-nitroso-2-propanamine

4-Hydroxy-2-(methylthio)pyrimidine-5-carbonitrile

おすすめサプライヤー