Adsorption of NO x (x = 1, 2) Molecules on the CoFeMnSi(001) Surface: First-Principles Insights

Muhammad Mushtaq; Norah Algethami; Muhammad Abdul Rauf Khan; Ahmad I Ayesh; Muhammad Mateen; Amel Laref; Shaimaa A M Abdelmohsen; M Khalid Hossain

doi:10.1021/acsomega.3c00569

Adsorption of NO _x (x = 1, 2) Molecules on the CoFeMnSi(001) Surface: First-Principles Insights

ACS Omega. 2023 Apr 4;8(15):14005-14012. doi: 10.1021/acsomega.3c00569. eCollection 2023 Apr 18.

Authors

Muhammad Mushtaq¹, Norah Algethami², Muhammad Abdul Rauf Khan¹, Ahmad I Ayesh³, Muhammad Mateen⁴, Amel Laref⁵, Shaimaa A M Abdelmohsen⁶, M Khalid Hossain⁷

Affiliations

¹ Department of Physics, University of the Poonch Rawalakot, 12350 Rawalakot, AJK, Pakistan.
² Department of Physics, Faculty of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
³ Physics Program, Department of Mathematics, Statistics and Physics, College of Arts and Sciences, Qatar University, P. O. Box 2713, Doha 00000, Qatar.
⁴ Provincial Key Laboratory of Solid-State Optoelectronic Devices, Zhejiang Normal University, Jinhua 321004, China.
⁵ Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11671, Saudi Arabia.
⁶ Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
⁷ Institute of Electronics, Atomic Energy Research Establishment, Bangladesh Atomic Energy Commission, Dhaka 1349, Bangladesh.

Abstract

In this article, the adsorption of NO _x (x = 1, 2) gas molecules on the (001) surface of CoFeMnSi quaternary Heusler alloys has been investigated theoretically with density functional theory (DFT) calculations. The adsorption strength was estimated with adsorption energy (E _a), magnitude of charge transfer (ΔQ), charge density difference (CDD), minimum distance between molecule and surface (d), and adsorption mechanism was analyzed with density of states. The results showed that unlike half-metallic nature of the bulk phase, the pristine CoFeMnSi(001) surface exhibited metallic character caused by the emergence of electronic states of the atoms in the top-most layer of the surface. It was found that both NO and NO₂ molecules undergo chemical adsorption and strongly interact with the surface evidenced by the large value of E _a and ΔQ. In particular, the NO _x molecule dissociates into N and O atoms for some adsorption configurations. Bader charge analysis reveals that NO _x molecules act as charge acceptors by drawing charge from the surface atoms through p-d hybridization. Such findings might be useful in the development of Heusler alloys based gas sensors.