Selenium Adsorption on the (111), (100), (110) and (211) Surfaces of Face-Centered-Cubic Metals: Density Functional Calculations of the Potential Energy Surfaces

In this study, we expand the computational investigation of selenium, which has previously been limited to metals such as Cu, Fe, Pd, Au, and Pt. Utilizing density functional theory calculations, we explore the adsorption and diffusion of selenium at a low-coverage regime of 0.25 ML on a broader range of metal surfaces, including Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au. Our results reveal that selenium exhibits a distinct preference for three-fold or four-fold high-coordination sites on most studied surfaces. We further analyze the minimum energy diffusion pathways, demonstrating that the energy barrier for selenium's surface diffusion varies significantly based on the orientation and nature of the metal surfaces. Specifically, on (100) surfaces, selenium exhibits the highest diffusion energy, ranging from 0.60 eV in Au(100) to 1.12 eV in Pd(100). The diffusion behavior on (110) and (211) surfaces is also elaborated, emphasizing the unique trends observed compared to previously studied elements like sulfur. Importantly, this study is a new reference for future computational analyses, filling existing gaps by providing comprehensive data on selenium adsorption on various face-centered cubic metal surfaces not previously reported. Our study broadens the exploration of selenium interaction with metal surfaces using DFT calculations, examining selenium adsorption and diffusion on Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au at 0.25 ML coverage. Selenium prefers high-coordination sites, and diffusion energy barriers vary surface orientation and metal. This research advances understanding of selenium's surface chemistry. image