In this study, density functional theory calculations reveal how boron group ions M^+(M = B, Al, Ga, In, and Tl) directly convert carbon and methane into ethylene at room temperature. M^+ reacts with the carbon atom t...In this study, density functional theory calculations reveal how boron group ions M^+(M = B, Al, Ga, In, and Tl) directly convert carbon and methane into ethylene at room temperature. M^+ reacts with the carbon atom to form the cation MC^+. Then, the reaction of MC^+ with methane leads to the cleavage of metal-carbon bond and the formation of CH2CH2 through C-C coupling, with the ion M^+ serving as a leaving group. The cycle then begins again. The mechanism of C/CH4 system catalyzed by five ion types is investigated herein, and the reasons for the different reactivity of five ion types are determined. The moderate strength of the Al^+-C bond results in Al^+ being the only appropriate catalyst of M^+(M?=?B, Al, Ga, In, and Tl) that can catalyze methane and carbon into ethylene.展开更多
基金Supported by the special steady growth science and technology foundation of Yanan Science and Technology Bureau(2017WZZ-08)the doctoral research program(YDBK2017-09)+1 种基金the research program(YD2016-09)(D2018009)of Yan’an University。
文摘In this study, density functional theory calculations reveal how boron group ions M^+(M = B, Al, Ga, In, and Tl) directly convert carbon and methane into ethylene at room temperature. M^+ reacts with the carbon atom to form the cation MC^+. Then, the reaction of MC^+ with methane leads to the cleavage of metal-carbon bond and the formation of CH2CH2 through C-C coupling, with the ion M^+ serving as a leaving group. The cycle then begins again. The mechanism of C/CH4 system catalyzed by five ion types is investigated herein, and the reasons for the different reactivity of five ion types are determined. The moderate strength of the Al^+-C bond results in Al^+ being the only appropriate catalyst of M^+(M?=?B, Al, Ga, In, and Tl) that can catalyze methane and carbon into ethylene.
