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机译:空位对H_2S在Fe(10 0)表面吸附/解离和扩散的影响:密度泛函理论研究
China Univ Petr, Coll Sci, State Key Lab Heavy Oil, Beijing 102249, Peoples R China;
Tsinghua Univ, State Key Lab Tribol, Beijing 100084, Peoples R China;
Shandong Univ Sci & Technol, Coll Chem & Environm Engn, Qingdao 266590, Peoples R China;
China Univ Petr, Coll Sci, State Key Lab Heavy Oil, Beijing 102249, Peoples R China;
China Univ Petr, Coll Sci, State Key Lab Heavy Oil, Beijing 102249, Peoples R China;
Zhejiang Univ, Sch Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China;
China Univ Petr, Coll Sci, State Key Lab Heavy Oil, Beijing 102249, Peoples R China;
Density functional theory (DFT) calculations; Fe(100); Vacancy defects; Dissociation energy barrier; Diffusion path;
机译:氢在无缺陷和空位有缺陷的Mg(0001)表面上的解离和扩散:密度泛函理论研究
机译:H_2在Mn修饰的Ni(111)表面上的离解和吸附机理:基于密度泛函理论的研究
机译:丝光沸石活性位上H_2分子和解离吸附的密度泛函理论研究
机译:密度泛函理论研究锌原酸盐污染物的吸附和解离
机译:密度泛函理论研究通过在固体表面上的对映体特异性吸附来分离手性物种的对映异构体。
机译:硫在FCC金属的(111)(100)(110)和(211)表面上的吸附和扩散:密度泛函理论计算
机译:甲基碘在干净和K促进的β-Mo2C表面吸附和解离的密度泛函理论研究