Hembram, K. P. S. S. Jung, Hyun Yeo, Byung Chul Pai, Sung Jin Lee, Heon Ju Lee, Kwang-Ryeol Han, Sang Soo 2024-01-20T03:33:08Z 2024-01-20T03:33:08Z 2021-09-04 2016-08-31 1463-9076 https://pubs.kist.re.kr/handle/201004/123768 Using first-principles calculations, we describe and compare atomistic lithiation, sodiation, and magnesiation processes in black phosphorous with a layered structure similar to graphite for Li-, Na-, and Mg-ion batteries because graphite is not considered to be an electrode material for Na- and Mg-ion batteries. The three processes are similar in that an intercalation mechanism occurs at low Li/Na/Mg concentrations, and then further insertion of Li/Na/Mg leads to a change from the intercalation mechanism to an alloying process. Li and Mg show a columnar intercalation mechanism and prefer to locate in different phosphorene layers, while Na shows a planar intercalation mechanism and preferentially localizes in the same layer. In addition, we compare the mechanical properties of black phosphorous during lithiation, sodiation, and magnesiation. Interestingly, lithiation and sodiation at high concentrations (Li2P and Na2P) lead to the softening of black phosphorous, whereas magnesiation shows a hardening phenomenon. In addition, the diffusion of Li/Na/Mg in black phosphorus during the intercalation process is an easy process along one-dimensional channels in black phosphorus with marginal energy barriers. The diffusion of Li has a lower energy barrier in black phosphorus than in graphite. English ROYAL SOC CHEMISTRY HIGH-CAPACITY ANODE ELECTROCHEMICAL ACTIVITY CRYSTAL-STRUCTURE LITHIUM SODIUM COMPOSITE INTERCALATION PERFORMANCE GRAPHITE DIFFUSION A comparative first-principles study of the lithiation, sodiation, and magnesiation of black phosphorus for Li-, Na-, and Mg-ion batteries Article 10.1039/c6cp02049f 1 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.18, no.31, pp.21391 - 21397 PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18 31 21391 21397 scie scopus 000381418000049 2-s2.0-84981250074 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article HIGH-CAPACITY ANODE ELECTROCHEMICAL ACTIVITY CRYSTAL-STRUCTURE LITHIUM SODIUM COMPOSITE INTERCALATION PERFORMANCE GRAPHITE DIFFUSION Black phosphorus Lithiation Sodiation Magnesiation Batteries Density functional theory