Promising prospects for 2D d2-d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia
Promising prospects for 2D d2-d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia
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DOI：
10.1039/c6ee01800a
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发表时间：
2016-01-01
影响因子：
32.5
通讯作者：
Sun, Chenghua
中科院分区：
文献类型：
--
作者：
Azofra, Luis Miguel;Li, Neng;Sun, Chenghua
密度泛函理论研究的M3 C2过渡金属碳化物从d（2），d（3），和d（4）系列建议有前途的N-2捕获行为，显示自发的化学吸附能大于那些捕获CO2和H2O在d（3）和d（4）MXene。化学吸附的N-2被活化，促进其催化转化为NH3。第一质子-电子转移被认为是整个过程的速率决定步骤，与V3 C2的SHE的激活势垒只有0.64 eV。
Density functional theory investigations of M3C2 transition metal carbides from the d(2), d(3), and d(4) series suggest promising N-2 capture behaviour, displaying spontaneous chemisorption energies that are larger than those for the capture of CO2 and H2O in d(3) and d(4) MXenes. The chemisorbed N-2 becomes activated, promoting its catalytic conversion into NH3. The first proton-electron transfer is found to be the rate-determining step for the whole process, with an activation barrier of only 0.64 eV vs. SHE for V3C2.