Density functional theory study of elemental mercury adsorption on boron doped graphene surface decorated by transition metals

• Main Authors: Siriporn Jungsuttiwong, Yutthana Wongnongwa, Supawadee Namuangruk, Nawee Kungwan, Vinich Promarak, Manaschai Kunaseth
• 格式: 雜誌
• 出版: 2018
• 主題: Materials Science
• 在線閱讀: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84959452625&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/55926

First principle calculations were performed to study the adsorption of Hg on a transition metal(TM) decorated boron-doped graphene (BDG) surface. The study focused on six possible sites of TM atom on BDG surface to obtain the most stable site which has been used to find the most stable site for TM c...