title: Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene.
abstract: Nitrogen fixation is one of the most important issues but a long-standing challenge in chemistry. Here, we propose FeN3-embedded graphene as the catalyst for nitrogen fixation from first-principles calculations. Results show that in view of the chemical coordination, the FeN3 center is highly spin-polarized with a localized magnetic moment substantially to promote N2 adsorption and activate its inert N-N triple bond. The synergy between the graphene and FeN3 equips the system with novel features for the catalytic conversion of the activated N2 into NH3 via a six-proton and six-electron process, following three possible reaction pathways at room temperature. Our findings provide a rational paradigm for catalytic nitrogen fixation that would be conducive to ammonia production.
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Xiao-Fei
authors.initials: XF
authors.lastname: Li
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Qin-Kun
authors.initials: QK
authors.lastname: Li
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Jin
authors.initials: J
authors.lastname: Cheng
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Lingling
authors.initials: L
authors.lastname: Liu
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Qing
authors.initials: Q
authors.lastname: Yan
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Yingchao
authors.initials: Y
authors.lastname: Wu
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Xiang-Hua
authors.initials: XH
authors.lastname: Zhang
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Zhi-Yong
authors.initials: ZY
authors.lastname: Wang
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, China.
authors.forename: Qi
authors.initials: Q
authors.lastname: Qiu
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo