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

• المؤلفون الرئيسيون: Siriporn Jungsuttiwong, Yutthana Wongnongwa, Supawadee Namuangruk, Nawee Kungwan, Vinich Promarak, Manaschai Kunaseth
• التنسيق: دورية
• منشور في: 2018
• الموضوعات: Materials Science
• الوصول للمادة أونلاين: 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...