DFT Study of Mo2C and M-MoS2 Surface Morphology and Catalysis

• 作 者: WangTao[1]ChenYanyan[1]WangShengguang[2]JiaoHaijun[1]
• 机 构: 中国科学院山西煤炭化学研究所煤转化重点实验室,山西省太原市,030001
• 出 处: 第十六届全国催化学术会议
• 发表日期: 2012年期

　　The surface morphology and stability of Mo2C surfaces have been computed at the level of density functional theory under the consideration of the temperature,pressure and molar ratios of CH4/H2 and CO/CO2 gas mixtures by using ab initio atomistic thermodynamic calculations.1,2