原子与分子物理学报2024，Vol.41Issue(4)：35-42,8.DOI:10.19855/j.1000-0364.2024.041006
汞在Ti2NO2 MXene表面吸附氧化的第一性原理计算
First-principles calculation of adsorption and oxidation of mercury on the Ti2NO2 MXene surface
摘要
Abstract
Mercury is a toxic heavy metal,and mercury emitted in various forms in production and life poses a certain degree of threat to ecology and human health.Therefore,it is of great importance to find highly effective mercury adsorbents.Based on the first-principles calculation method of density functional theory,the adsorp-tion and oxidation mechanism of mercury on Ti2NO2(MXene)and Ti2NO2 with an oxygen vacancy(Ov-Ti2NO2)defect was studied.The calculation results show that the adsorption of Hg0 on the surface of Ti2NO2 is phys-ical adsorption and the adsorption on the surface of Ov-Ti2NO2is chemical adsorption.The presence of oxygen vacancies on the surface of Ti2NO2 can improve the interaction between HgO and Ov-Ti2NO2,thereby increas-ing the adsorption energy by 116 kJ/mol.The reaction barrier of Hg0oxidation to HgO on the surface of Ov-Ti2NO2 is 92.55 kJ/mol,which is smaller than the energy barrier of its oxidation reaction on the surface of Ti2 NO2(101.42 kJ/mol),which is more conducive to the oxidation of Hg0.In addition,the energy required for the de-sorption of HgO on Ov-Ti2NO2 surface is 226.18 kJ/mol,which is much higher than that of 110.49 kJ/mol on Ti2NO2 surface,indicating that the Ov-Ti2NO2 has better control ability of product HgO than Ti2NO2,which can inhibit secondary pollution caused by HgO desorption.关键词
Ti2NO2 MXene/汞/吸附/氧化/第一性原理计算Key words
Ti2NO2 MXene/Mercury/Adsorption/Oxidation/First-principles calculation分类
资源环境引用本文复制引用
魏煜莹,王军凯,黄珍霞,戚海新,王向岭..汞在Ti2NO2 MXene表面吸附氧化的第一性原理计算[J].原子与分子物理学报,2024,41(4):35-42,8.基金项目
国家自然科学基金(52102017) （52102017）
河南省自然科学基金(222301420038) （222301420038）
河南省博士后项目启动资助(2020SZZ02) （2020SZZ02）
河南省高校基本科研业务费专项资金资助(NSFRF220410,NSFRF220419) （NSFRF220410,NSFRF220419）
河南理工大学博士基金(B2019-40) （B2019-40）
