Pham Thi Tan, Pham Thanh Ngoc, Chihaia Viorel, Vu Quang Anh, Trinh Thuat T, Pham Trung Thanh, Van Thang Le, Son Do Ngoc
Ho Chi Minh City University of Technology 268 Ly Thuong Kiet Street, Ward 14, District 10 Ho Chi Minh City Vietnam
Vietnam National University Ho Chi Minh City Quarter 6, Linh Trung Ward, Thu Duc District Ho Chi Minh City Vietnam.
RSC Adv. 2021 Jun 1;11(32):19560-19568. doi: 10.1039/d1ra01506k. eCollection 2021 May 27.
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.
了解水与石墨烯的相互作用对于水净化、海水淡化和电催化等各种应用至关重要。实验和理论研究已经对水在氮掺杂和硼掺杂石墨烯上的吸附进行了研究。然而，尚无报道阐明石墨烯中氮和硼掺杂含量对吸附水的微观几何结构和电子性质的影响。因此，这项工作致力于使用自洽范德华密度泛函理论计算来解决这个问题。考虑了0.0%、3.1%、6.3%和9.4%的氮和硼掺杂含量。结果表明，对于氮掺杂石墨烯，在所有浓度下，水的结合能几乎随掺杂含量呈线性增加；而对于硼掺杂石墨烯，在低于6.3%的浓度下才呈线性增加。在线性范围内，掺杂比每增加一次，结合能增加约30毫电子伏特。对几何结构和电子结构的分析解释了水-石墨烯相互作用随掺杂百分比变化而增强的现象。
