摘要
建立了金属氧化物吸附剂CeO_2(111)表面的结构模型,首先计算了H_2S、HS、S在CeO_2(111)表面吸附的结合能及键长,结果表明H_2S会在CeO_2(111)表面依次分解为HS与单质S;随后计算了Hg在S-CeO_2(111)表面吸附的结合能及键长,结果表明Hg会与CeO_2(111)表面的单质S结合成键形成稳定的HgS,结合能为-52.829 e V,属于强烈的化学吸附,从微观上发现了H_2S的存在对单质汞在CeO_2表面的吸附有促进作用。
The structure model of adsorbent CeO2 （111） surface was established, and the binding energy and bond length of H2S, HS and S on CeO2 （111） surface were calculated, which showed that H2S on CeO2 （111） surface was divided into HS and S. And then the binding energy and bond length of Hg on S-CeO2 （ 111 ） surface were calculated, which showed that Hg and elemental S on the CeO2 （111） surface could form stable HgS, and the binding energy was -52. 829 eV, which belonged to the strong chemical adsorption. It could found that the presence of H2S had a promoting effect on elemental mercury adsorption on the CeO2 surface in subtle way.
出处
《能源工程》
2016年第3期30-35,共6页
Energy Engineering
基金
国家自然科学基金资助项目(51576173
51176171)
国家环境保护公益性行业科研专项(201309018)
