Non-noble metal single-atom catalyst of Co-1/MXene (Mo2CS2) for CO oxidation

Talib, Shamraiz Hussain1,2; Baskaran, Sambath3; Yu, Xiaohu4; Yu, Qi4; Bashir, Beenish1,2; Muhammad, Shabbir5; Hussain, Sajjad6; Chen, Xuenian6; Li, Jun1,2,3

2020-09-09

10.1007/s40843-020-1458-5

Science China-Materials   影响因子和分区

2095-8226

2199-4501

MXene is a variety of new two-dimensional (2D) materials with early transition metal carbides, nitrides, and carbonitrides. Quantum chemical studies have been carried out on the geometries, electronic structures, stability and catalytic properties of a non-noble metal single-atom catalyst (SAC) with single Co atom anchored on MXene materials of Mo2CS2. The Co adatom anchored on top of the Mo atom of this MXene is found to be rather stable, and this SAC is appropriate for CO oxidation. The charge transfers from the surface to the adsorbed CO and O(2)play a significant role in the activation of these molecules on Co-1/Mo2CS2. With this catalyst, the Eley-Rideal (ER), Langmuir-Hinshelwood (LH), and Termolecular Eley-Rideal (TER) mechanisms are explored for CO oxidation. We find that, while all the three mechanisms are feasible at low temperature, Co-1/Mo(2)CS(2)possesses higher catalytic activity for CO oxidation through the TER mechanism that features an intriguing OC(OO)CO intermediate (IM) adsorbed on Co single atom. The calculated activation energy barriers of the rate-limiting step are 0.67 eV (TER), 0.78 eV (LH) and 0.88 eV (ER), respectively. The present study illustrates that it is promising to develop and design low-cost, non-noble metal SACs using MXene types of 2D materials.

heterogeneous catalysis 2D MXene monolayer CO oxidation DFT calculations Co-1/Mo2CS2 single-atom catalyst

SCI ; EI

英语

通讯

National Natural Science Foundation of China[21590792][91426302][21433005] ; Guangdong Provincial Key Laboratory of Catalysis[2020B121201002] ; National Science Basic Research Program of Shaanxi Province[2019JM-226] ; Research Center for Advanced Materials Science (RCAMS) at King Khalid University[RCAMS/KKU/014-20]

Materials Science

Materials Science, Multidisciplinary

WOS:000568586100002

SCIENCE PRESS

20203809186607

Atoms ; Charge transfer ; Quantum chemistry ; Catalytic oxidation ; Chemical stability ; Precious metals ; Reaction intermediates ; Activation energy ; Carbides ; Design for testability ; Temperature ; Density functional theory ; Electronic structure ; Carbon nitride ; Catalysis ; Catalyst activity

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 ; Inorganic Compounds:804.2 ; Ceramics:812.1 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

Web of Science

1.Tsinghua Univ, Minist Educ, Dept Chem, Beijing 100084, Peoples R China
2.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
3.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Peoples R China
4.Shaanxi Univ Technol, Shaanxi Key Lab Catalysis, Hanzhong 723000, Peoples R China
5.King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, POB 9004, Abha 61413, Saudi Arabia
6.Henan Normal Univ, Sch Chem & Chem Engn, Henan Key Lab Boron Chem & Adv Energy Mat, Xinxiang 453007, Henan, Peoples R China

Talib, Shamraiz Hussain,Baskaran, Sambath,Yu, Xiaohu,et al. Non-noble metal single-atom catalyst of Co-1/MXene (Mo2CS2) for CO oxidation[J]. Science China-Materials,2020,64(3):651-663.

Talib, Shamraiz Hussain.,Baskaran, Sambath.,Yu, Xiaohu.,Yu, Qi.,Bashir, Beenish.,...&Li, Jun.(2020).Non-noble metal single-atom catalyst of Co-1/MXene (Mo2CS2) for CO oxidation.Science China-Materials,64(3),651-663.

Talib, Shamraiz Hussain,et al."Non-noble metal single-atom catalyst of Co-1/MXene (Mo2CS2) for CO oxidation".Science China-Materials 64.3(2020):651-663.