How do the doping concentrations of N and B in graphene modify the water adsorption?. Issue 32 (1st June 2021)

• Record Type: Journal Article
• Authors: Pham, Thi Tan; Pham, Thanh Ngoc; Chihaia, Viorel; Vu, Quang Anh; Trinh, Thuat T.; Pham, Trung Thanh; Van Thang, Le; Son, Do Ngoc
• Is Part Of: RSC advances. Volume 11:Issue 32(2021)
• Page Start: 19560
• Page End: 19568
• Publication Date: 2021-06-01
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d1ra01506k
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : N and B doping content in graphene alters the microscopic geometrical structure and electronic properties of adsorbed water. Abstract : Understanding the interaction of water and graphene is crucial for various applications such as water purification, desalination, and electrocatalysis. Experimental and theoretical studies have already investigated water adsorption on N- and B-doped graphene. However, there are no reports available that elucidate the influences of the N and B doping content in graphene on the microscopic geometrical structure and the electronic properties of the adsorbed water. Thus, this work is devoted to solving this problem using self-consistent van der Waals density functional theory calculations. The N and B doping contents of 0.0, 3.1, 6.3, and 9.4% were considered. The results showed that the binding energy of water increases almost linearly as a function of doping content at all concentrations for N-doped graphene but below 6.3% for B-doped graphene. In the linear range, the binding energy increases by approximately 30 meV for each increment of the doping ratio. Analyses of the geometric and electronic structures explained the enhancement of the water–graphene interaction with the variation in doping percentage.