Non-noble metal single-atom catalyst with MXene support: Fe1/Ti2CO2 for CO oxidation

Zhu，Chun1,2; Liang，Jin Xia1,2; Wang，Yang Gang2; Li，Jun2,3

2022-07-01

10.1016/S1872-2067(21)64027-5

Chinese Journal of Catalysis   影响因子和分区

1872-2067

1872-2067

MXenes have attracted considerable attention owing to their versatile and excellent physicochemical properties. Especially, they have potential applications as robust support for single atom catalysts. Here, quantum chemical studies with density functional theory are carried out to systematically investigate the geometries, stability, electronic properties of oxygen functionalized TiC (TiCO) supported single-atom catalysts M/TiCO (M = Fe, Co, Ni, Cu Ru, Rh, Pd, Ag Os, Ir, Pt, Au). A new non-noble metal SAC Fe/TiCO has been found to show excellent catalytic performance for low-temperature CO oxidation after screening the group 8-11 transition metals. We find that O and CO adsorption on Fe atom of Fe/TiCO is favorable. Accordingly, five possible mechanisms for CO oxidation on this catalyst are evaluated, including Eley-Rideal, Langmuir-Hinshelwood, Mars–van Krevelen, Termolecular Eley-Rideal, and Termolecular Langmuir-Hinshelwood (TLH) mechanisms. Based on the calculated reaction energies for different pathways, Fe/TiCO shows excellent kinetics for CO oxidation via TLH mechanism, with distinct low-energy barrier (0.20 eV) for the rate-determining step. These results demonstrate that Fe/TiCO MXene is highly promising 2D materials for building robust non-noble metal catalysts.

CO oxidation Density functional theory Single-atom catalyst Ti2CO2 MXene

SCI ; EI

英语

通讯

Chemistry ; Engineering

Chemistry, Applied ; Chemistry, Physical ; Engineering, Chemical

WOS:000808049500001

ELSEVIER

20222112152507

Atoms ; Catalyst supports ; Catalytic oxidation ; Chemical stability ; Electronic properties ; Iron compounds ; Physicochemical properties ; Precious metals ; Quantum chemistry ; Reaction kinetics ; Temperature ; Titanium compounds

Air Pollution Control:451.2 ; Precious Metals:547.1 ; Thermodynamics:641.1 ; Chemistry:801 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

CHEMISTRY

2-s2.0-85130471493

Scopus

1.School of Chemistry and Chemical Engineering,Guizhou University,Guiyang,Guizhou,550025,China
2.Department of Chemistry,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China
3.Department of Chemistry,Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education,Tsinghua University,Beijing,100084,China

Zhu，Chun,Liang，Jin Xia,Wang，Yang Gang,et al. Non-noble metal single-atom catalyst with MXene support: Fe1/Ti2CO2 for CO oxidation[J]. Chinese Journal of Catalysis,2022,43(7):1830-1841.

Zhu，Chun,Liang，Jin Xia,Wang，Yang Gang,&Li，Jun.(2022).Non-noble metal single-atom catalyst with MXene support: Fe1/Ti2CO2 for CO oxidation.Chinese Journal of Catalysis,43(7),1830-1841.

Zhu，Chun,et al."Non-noble metal single-atom catalyst with MXene support: Fe1/Ti2CO2 for CO oxidation".Chinese Journal of Catalysis 43.7(2022):1830-1841.