Extended Line Defect Graphene Modified by the Adsorption of Mn Atoms and Its Properties of Adsorbing CH4

Abstract

Extended line defect (ELD) graphene is a two-dimensional (2D) topologically defective graphene with alternate octagonal and quadrilateral carbon rings as basic defective units. This paper reports on the CH4 adsorption properties of ELD graphene according to the first principles of density functional theory (DFT). The effects on the CH4 adsorption of ELD graphene when modified by a single Mn atom or two Mn atoms were investigated, respectively. An ELD-42C graphene configuration consisting of 42 C atoms was first constructed. Then, the ELD-42C graphene configuration was used as a substrate, and a Mn-ELD-42C graphene configuration was obtained by modifying it with a single Mn atom. The results showed that the most stable adsorption site for Mn atoms was above the quadrilateral carbon ring. This Mn-ELD-42C graphene configuration could only stably adsorb up to 30 CH4 molecules on each side, with an average adsorption energy of −0.867 eV/CH4 and an adsorption capacity of 46.25 wt%. Three 2Mn-ELD-42C graphene configurations were then obtained by modifying the ELD-42C graphene substrate with two Mn atoms. When the two Mn atoms were located on either side of a 2Mn-ELD-42C graphene configuration and above the two octagonal carbon rings adjacent to the same quadrilateral carbon ring, it was able to adsorb up to 40 CH4 molecules on each side, with an average adsorption energy of −0.862 eV/CH4 and a CH4 adsorption capacity of 51.09 wt%.

Comprehensive Study on Mineral Processing Methods and Mineral Technical Economics of Manganese Ore in Chongqing Chengkou

“…Manganese ore is an important strategic mineral resource. 1 China is the world's main producer and consumer of manganese ore, with reserves of about 570 million tons, accounting for about 34% of the world's total reserves. Manganese ore is mainly used in the production of steel, alloys, batteries, and chemical products.…”

Development of Functional Nanomaterials for Applications in Chemical Engineering

“…Two research works in this Special Issue studied the adsorption and storage of natural gases on defined nanomaterials. [ 7 , 8 ] First, Shkolin et al [ 7 ] synthesized an active carbon nanomaterial from cheap peat raw materials and investigated its structural–energetic and adsorption properties towards natural gas (ANG). The study provides insights into the solution for improving the safety and storage capacity of low-pressure gas storage systems.…”

“…The study provides insights into the solution for improving the safety and storage capacity of low-pressure gas storage systems. Second, Zhang et al [ 8 ] reported the CH 4 adsorption properties on extended line defect (ELD) graphene according to the first principles of density functional theory (DFT). The Mn modification of ELD graphene was found to significantly affect the CH 4 adsorption.…”