School of Physics;
Henan Normal University;
Xinxiang 453007;
China;
Department of Chemistry and Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of Education;
Tsinghua University;
Beijing 100084;
China;
Department of Materials Science and Engineering;
Southern University of Science and Technology;
Shenzhen 518055;
China;
School of Chemistry;
Minhaj University;
Lahore 54000;
Pakistan;
Department of Chemistry;
Mirpur University of Science and Technology(MUST);
Mirpur;
AJK 10250;
Pakistan;
College of Engineering;
King Saud University;
PO Box 800;
Riyadh 11421;
Saudi Arabia;
Chemical Engineering Department;
College of Engineering;
King Saud University;
PO Box 800;
Riyadh 11421;
Saudi Arabia;
Department of Chemistry-Ångström;
Uppsala University;
Box 538;
Uppsala 75121;
Sweden;
Department of Chemistry;
Southern University of Science and Technology;
Shenzhen 518055;
China;
CO oxidation; Quantum chemical study; 2D MXene monolayer; M1@Mo_(2)CS_(2); Termolecular Eley–Rideal; Single-atom catalysis;