Rahadian Zainul, Ali Basem, Mohamad J. Alfaker, M.M. Rekha, Manmeet Singh, M. Ravi Kumar, Ahmed Elawady, Mohd Abul Hasan, Saiful Islam
Cs-ion batteries (CIBs) have gained significant recognition within the energy-storage research field due to their remarkable characteristics. As the demand for energy continues to grow, there is a pressing need to create CIBs with superior performance. Consequently, researchers have been motivated to develop and produce novel materials with enhanced capacity to meet this urgent requirement. Considering this information, we have examined the suitability of a monolayer material called Graphyne-like boron nitride (G-BNyen) as an electrode for CIBs. The use of both boron and nitrogen as anode materials is advantageous because the shortcomings of one element are compensated for by the other. DFT analyses indicate that monolayer structure of G-BNyen exhibits robust mechanical properties. Additionally, calculations of density of states (DOS) provide evidence supporting the nanolayer's high conductivity. The Cs atom (adatom) forms a binding energy of −1.18 eV, arising from a charge transfer (CT) of 0.53e from Cs to nanolayer. As a result, G-BNyen anode demonstrates a specific capacity of 436 mAhg−1. Climbing image-nudged elastic band (CI-NEB) simulations reveal that adatoms can migrate through the anode with ease, as evidenced by an energy barrier of 0.29 eV. The diffusion coefficient (D) for this migration process is calculated to be 3.61 × 10−12 cm2/s. G-BNyen shows great potential as an advanced anode for next-generation CIBs, with a low working voltage of 0.86 V, ensuring safe operation and good cyclability. © 2024 Elsevier B.V.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Faculty of Engineering, Warith Al-Anbiyaa University, Karbala, 56001, Iraq; Department of Petroleum Engineering, Al-Amarah University College, Maysan, Iraq; Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Karnataka, Bangalore, India; Department of Applied Sciences, Chandigarh Engineering College, Chandigarh Group of Colleges, Jhanjeri, Mohali, 140307, Punjab, India; Department of Chemistry, Raghu Engineering College, Andhra Pradesh, Visakhapatnam, 531162, India; College of Technical Engineering, The Islamic University, Najaf, Iraq; Civil Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Center for Energy and Power Electronics Research (CEPER), Universitas Negeri Padang, West Sumatera, Padang, Indonesia; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia
