Electrochemical CO_2 reduction over nitrogen-doped SnO_2 crystal surfaces
|
摘要
Crystal planes of a catalyst play crucial role in determining the electrocatalytic performance for CO_2 reduction.The catalyst SnO_2 can convert CO_2 molecules into valuable formic acid(HCOOH).Incorporating heteroatom N into SnO_2 further improves its catalytic activity.To understand the mechanism and realize a highly efficient CO_2-to-HCOOH conversion,we used density functional theory(DFT)to calculate the free energy of CO_2 reduction reactions(CO_2RR)on different crystal planes of N-doped SnO_2(N-SnO_2).The results indicate that N-SnO_2 lowered the activation energy of intermediates leading to a better catalytic performance than pure SnO_2.We also discovered that the N-Sn O_2 (211)plane possesses the most suitable free energy during the reduction process,exhibiting the best catalytic ability for the CO_2-to-HCOOH conversion.The intermediate of CO_2RR on N-SnO_2 is HCOO~*or COOH~* instead of OCHO~*.These results may provide useful insights into the mechanism of CO_2RR,and promote the development of heteroatomdoped catalyst for efficient CO_2RR.
Crystal planes of a catalyst play crucial role in determining the electrocatalytic performance for CO_2 reduction.The catalyst SnO_2 can convert CO_2 molecules into valuable formic acid(HCOOH).Incorporating heteroatom N into SnO_2 further improves its catalytic activity.To understand the mechanism and realize a highly efficient CO_2-to-HCOOH conversion,we used density functional theory(DFT)to calculate the free energy of CO_2 reduction reactions(CO_2RR)on different crystal planes of N-doped SnO_2(N-SnO_2).The results indicate that N-SnO_2 lowered the activation energy of intermediates leading to a better catalytic performance than pure SnO_2.We also discovered that the N-Sn O_2 (211)plane possesses the most suitable free energy during the reduction process,exhibiting the best catalytic ability for the CO_2-to-HCOOH conversion.The intermediate of CO_2RR on N-SnO_2 is HCOO~*or COOH~* instead of OCHO~*.These results may provide useful insights into the mechanism of CO_2RR,and promote the development of heteroatomdoped catalyst for efficient CO_2RR.
Crystal planes of a catalyst play crucial role in determining the electrocatalytic performance for CO_2 reduction.The catalyst SnO_2 can convert CO_2 molecules into valuable formic acid(HCOOH).Incorporating heteroatom N into SnO_2 further improves its catalytic activity.To understand the mechanism and realize a highly efficient CO_2-to-HCOOH conversion,we used density functional theory(DFT)to calculate the free energy of CO_2 reduction reactions(CO_2RR)on different crystal planes of N-doped SnO_2(N-SnO_2).The results indicate that N-SnO_2 lowered the activation energy of intermediates leading to a better catalytic performance than pure SnO_2.We also discovered that the N-Sn O_2 (211)plane possesses the most suitable free energy during the reduction process,exhibiting the best catalytic ability for the CO_2-to-HCOOH conversion.The intermediate of CO_2RR on N-SnO_2 is HCOO~*or COOH~* instead of OCHO~*.These results may provide useful insights into the mechanism of CO_2RR,and promote the development of heteroatomdoped catalyst for efficient CO_2RR.
引文
[1]X.Duan,J.Xu,Z.Wei,J.Ma,S.Guo,S.Wang,H.Liu,S.Dou,Adv.Mater.29(2017)1701784.
[2]D.Gao,H.Zhou,F.Cai,J.Wang,G.Wang,X.Bao,ACS Catal 8(2018)1510-1519.
[3]Y.X.Duan,F.L.Meng,K.H.Liu,S.S.Yi,S.J.Li,J.M.Yan,Q.Jiang,Adv.Mater.30(2018)1706194.
[4]B.Zhang,J.Zhang,J.Energy Chem.26(2017)1050-1066.
[5]C.Genovese,C.Ampelli,S.Perathoner,G.Centi,J.Energy Chem.22(2013)202-213.
[6]J.Yu,H.Liu,S.Song,Y.Wang,P.Tsiakaras,Appl.Catal.A:General 545(2017)159-166.
[7]M.Grasemann,G.Laurenczy,Energy Environ.Sci.5(2012)8171-8181.
[8]N.M.Aslam,M.S.Masdar,S.K.Kamarudin,W.R.W.Daud,APCBEE Procedia 3(2012)33-39.
[9]X.Yu,P.G.Pickup,J.Power Sources 182(2008)124-132.
[10]G.A.El-Nagar,K.M.Dawood,M.S.El-Deab,B.E.Al-Andouli,Appl.Catal.B:Environ.213(2017)118-126.
[11]R.Zhang,W.Lv,L.Lei,Appl.Surf.Sci.356(2015)24-29.
[12]T.Shinagawa,G.O.Larrazábal,A.J.Martín,F.Krumeich,J.Pérezramírez,ACSCatal.8(2017)837-844.
[13]J.Wu,Y.Huang,W.Ye,Y.Li,Adv.Sci.4(2017)1700194.
[14]N.Han,Y.Wang,H.Yang,J.Deng,J.Wu,Y.Li,Y.Li,Nature Commun.9(2018)1320.
[15]K.H.Liu,H.X.Zhong,S.J.Li,Y.X.Duan,M.M.Shi,X.B.Zhang,J.M.Yan,Q.Jiang,Progress in Mater.Sci.92(2017)64-111.
[16]J.Zhang,F.Li,M.Xue,J.Li,X.Ma,L.Chen,X.Zhang,D.Macfarlane,Angew.Chem.129(2017)14718.
[17]S.Bashir,S.S.Hossain,S.U.Rahman,S.Ahmed,A.Al-Ahmed,M.M.Hossain,J.CO2Utilization 16(2016)346-353.
[18]M.Manikandan,T.Tanabe,G.V.Ramesh,R.Kodiyath,S.Ueda,Y.Sakuma,Y.Homma,A.Dakshanamoorthy,K.Ariga,H.Abe,Phys.Chem.Chem.Phys.18(2016)5932-5937.
[19]G.Xu,L.Zhang,C.He,D.Ma,Z.Lu,Sens.Actuators B Chem.221(2015)717-722.
[20]Q.Li,J.Fu,W.Zhu,Z.Chen,B.Shen,L.Wu,Z.Xi,T.Wang,G.Lu,J.J.Zhu,J.Am.Chem.Soc.139(2017)4290.
[21]Y.Fu,Y.Li,X.Zhang,Y.Liu,J.Qiao,J.Zhang,D.P.Wilkinson,Appl.Energy 175(2016)536-544.
[22]R.Daiyan,X.Lu,W.H.Saputera,H.N.Yun,R.Amal,ACS Sustain.Chem.Eng.7(2017)2542-2550.
[23]Q.Li,W.Zhuo,Z.Miao,P.Hou,K.Peng,J.Energy Chem.26(2017)825-829.
[24]R.Daiyan,X.Lu,H.N.Yun,R.Amal,Catal.Sci.Technol.7(2017)2542-2550.
[25]Q.Li,J.Fu,W.Zhu,Z.Chen,B.Shen,L.Wu,Z.Xi,T.Wang,G.Lu,J.J.Zhu,J.Am.Chem.Soc.139(2017)4290-4293.
[26]C.Dong,J.Fu,H.Liu,T.Ling,J.Yang,S.Z.Qiao,X.W.Du,J.Mater.Chem.A 5(2017)7184-7190.
[27]D.H.Won,H.Shin,J.Koh,J.Chung,H.S.Lee,H.Kim,S.I.Woo,Angew.Chem.Int.Ed.55(2016)9297-9300.
[28]J.Rosen,G.S.Hutchings,Q.Lu,S.Rivera,Y.Zhou,D.G.Vlachos,F.Jiao,ACSCatal.5(2015)150605133022004.
[29]Z.Yang,H.Wang,W.Song,W.Wei,Q.Mu,B.Kong,P.Li,H.Yin,J.Colloid Interf.Sci.486(2016)232-240.
[30]Y.Fu,Y.Li,X.Zhang,Y.Liu,X.Zhou,J.Qiao,Chinese J.Catal 37(2016)1081-1088.
[31]A.Rabis,D.Kramer,E.Fabbri,M.Worsdale,R.K?tz,T.J.Schmidt,J.Phys.Chem.C 118(2014)11292-11302.
[32]M.Manikandan,T.Tanabe,G.V.Ramesh,R.Kodiyath,S.Ueda,Y.Sakuma,Y.Homma,A.Dakshanamoorthy,K.Ariga,H.Abe,Phys.Chem.Chem.Phys 18(2016)5932-5937.
[33]Q.Fu,L.C.C.Rausseo,U.Martinez,P.I.Dahl,J.M.G.Lastra,P.E.Vullum,I.H.Svenum,T.Vegge,ACS Appl.Mater.Interf.7(2015)27782-27795.
[34]G.Kresse,J.Furthmüller,Phys Rev B Condens Matter 54(1996)11169-11186.
[35]J.P.Perdew,K.Burke,M.Ernzerhof,Phys.Rev.Lett.77(1996)3865-3868.
[36]P.D.Borges,L.M.R.Scolfaro,H.W.L.Alves,E.F.D.S.Jr,Theor.Chem.Acc.126(2009)39-44.
[37]V.E.Henrich,P.A.Cox,U.Diebold,The Surface Science of Metal Oxides,48,Cambridge University Press,1994 138-138.
[38]J.K.N?rskov,J.Rossmeisl,A.Logadottir,L.Lindqvist,J.R.Kitchin,T.Bligaard,H.Jónsson,J.Phys.Chem.B 108(2004)17886-17892.
[39]W.Sheng,S.Kattel,S.Yao,B.Yan,Z.Liang,C.Hawxhurst,Q.Wu,J.G.Chen,Energy Environ.Sci.10(2017)1180-1185.
[40]L.Z,M.D,Y.L,W.X,X.G,Y.Z,Phys.Chem.Chem.Phys.16(2014)12488-12494.
[41]M.Guo,H.Yang,X.Jian,J.Li,Z.Liang,P.Han,Appl.Surf.Sci.428(2018)851-860.
[42]K.Wang,Z.Ye,C.Liu,D.Xi,C.Zhou,Z.Shi,H.Xia,G.Liu,G.Qiao,ACS Appl.Mater.Interfaces 8(2016)2910-2916.
[43]A.J.G?ttle,M.T.M.Koper,Chem.Sci.8(2017)458-465.
[44]Z.Wei,Y.Zhang,S.Wang,C.Wang,J.Ma,J.Mater.Chem.A 6(2018)13790-13796.
[2]D.Gao,H.Zhou,F.Cai,J.Wang,G.Wang,X.Bao,ACS Catal 8(2018)1510-1519.
[3]Y.X.Duan,F.L.Meng,K.H.Liu,S.S.Yi,S.J.Li,J.M.Yan,Q.Jiang,Adv.Mater.30(2018)1706194.
[4]B.Zhang,J.Zhang,J.Energy Chem.26(2017)1050-1066.
[5]C.Genovese,C.Ampelli,S.Perathoner,G.Centi,J.Energy Chem.22(2013)202-213.
[6]J.Yu,H.Liu,S.Song,Y.Wang,P.Tsiakaras,Appl.Catal.A:General 545(2017)159-166.
[7]M.Grasemann,G.Laurenczy,Energy Environ.Sci.5(2012)8171-8181.
[8]N.M.Aslam,M.S.Masdar,S.K.Kamarudin,W.R.W.Daud,APCBEE Procedia 3(2012)33-39.
[9]X.Yu,P.G.Pickup,J.Power Sources 182(2008)124-132.
[10]G.A.El-Nagar,K.M.Dawood,M.S.El-Deab,B.E.Al-Andouli,Appl.Catal.B:Environ.213(2017)118-126.
[11]R.Zhang,W.Lv,L.Lei,Appl.Surf.Sci.356(2015)24-29.
[12]T.Shinagawa,G.O.Larrazábal,A.J.Martín,F.Krumeich,J.Pérezramírez,ACSCatal.8(2017)837-844.
[13]J.Wu,Y.Huang,W.Ye,Y.Li,Adv.Sci.4(2017)1700194.
[14]N.Han,Y.Wang,H.Yang,J.Deng,J.Wu,Y.Li,Y.Li,Nature Commun.9(2018)1320.
[15]K.H.Liu,H.X.Zhong,S.J.Li,Y.X.Duan,M.M.Shi,X.B.Zhang,J.M.Yan,Q.Jiang,Progress in Mater.Sci.92(2017)64-111.
[16]J.Zhang,F.Li,M.Xue,J.Li,X.Ma,L.Chen,X.Zhang,D.Macfarlane,Angew.Chem.129(2017)14718.
[17]S.Bashir,S.S.Hossain,S.U.Rahman,S.Ahmed,A.Al-Ahmed,M.M.Hossain,J.CO2Utilization 16(2016)346-353.
[18]M.Manikandan,T.Tanabe,G.V.Ramesh,R.Kodiyath,S.Ueda,Y.Sakuma,Y.Homma,A.Dakshanamoorthy,K.Ariga,H.Abe,Phys.Chem.Chem.Phys.18(2016)5932-5937.
[19]G.Xu,L.Zhang,C.He,D.Ma,Z.Lu,Sens.Actuators B Chem.221(2015)717-722.
[20]Q.Li,J.Fu,W.Zhu,Z.Chen,B.Shen,L.Wu,Z.Xi,T.Wang,G.Lu,J.J.Zhu,J.Am.Chem.Soc.139(2017)4290.
[21]Y.Fu,Y.Li,X.Zhang,Y.Liu,J.Qiao,J.Zhang,D.P.Wilkinson,Appl.Energy 175(2016)536-544.
[22]R.Daiyan,X.Lu,W.H.Saputera,H.N.Yun,R.Amal,ACS Sustain.Chem.Eng.7(2017)2542-2550.
[23]Q.Li,W.Zhuo,Z.Miao,P.Hou,K.Peng,J.Energy Chem.26(2017)825-829.
[24]R.Daiyan,X.Lu,H.N.Yun,R.Amal,Catal.Sci.Technol.7(2017)2542-2550.
[25]Q.Li,J.Fu,W.Zhu,Z.Chen,B.Shen,L.Wu,Z.Xi,T.Wang,G.Lu,J.J.Zhu,J.Am.Chem.Soc.139(2017)4290-4293.
[26]C.Dong,J.Fu,H.Liu,T.Ling,J.Yang,S.Z.Qiao,X.W.Du,J.Mater.Chem.A 5(2017)7184-7190.
[27]D.H.Won,H.Shin,J.Koh,J.Chung,H.S.Lee,H.Kim,S.I.Woo,Angew.Chem.Int.Ed.55(2016)9297-9300.
[28]J.Rosen,G.S.Hutchings,Q.Lu,S.Rivera,Y.Zhou,D.G.Vlachos,F.Jiao,ACSCatal.5(2015)150605133022004.
[29]Z.Yang,H.Wang,W.Song,W.Wei,Q.Mu,B.Kong,P.Li,H.Yin,J.Colloid Interf.Sci.486(2016)232-240.
[30]Y.Fu,Y.Li,X.Zhang,Y.Liu,X.Zhou,J.Qiao,Chinese J.Catal 37(2016)1081-1088.
[31]A.Rabis,D.Kramer,E.Fabbri,M.Worsdale,R.K?tz,T.J.Schmidt,J.Phys.Chem.C 118(2014)11292-11302.
[32]M.Manikandan,T.Tanabe,G.V.Ramesh,R.Kodiyath,S.Ueda,Y.Sakuma,Y.Homma,A.Dakshanamoorthy,K.Ariga,H.Abe,Phys.Chem.Chem.Phys 18(2016)5932-5937.
[33]Q.Fu,L.C.C.Rausseo,U.Martinez,P.I.Dahl,J.M.G.Lastra,P.E.Vullum,I.H.Svenum,T.Vegge,ACS Appl.Mater.Interf.7(2015)27782-27795.
[34]G.Kresse,J.Furthmüller,Phys Rev B Condens Matter 54(1996)11169-11186.
[35]J.P.Perdew,K.Burke,M.Ernzerhof,Phys.Rev.Lett.77(1996)3865-3868.
[36]P.D.Borges,L.M.R.Scolfaro,H.W.L.Alves,E.F.D.S.Jr,Theor.Chem.Acc.126(2009)39-44.
[37]V.E.Henrich,P.A.Cox,U.Diebold,The Surface Science of Metal Oxides,48,Cambridge University Press,1994 138-138.
[38]J.K.N?rskov,J.Rossmeisl,A.Logadottir,L.Lindqvist,J.R.Kitchin,T.Bligaard,H.Jónsson,J.Phys.Chem.B 108(2004)17886-17892.
[39]W.Sheng,S.Kattel,S.Yao,B.Yan,Z.Liang,C.Hawxhurst,Q.Wu,J.G.Chen,Energy Environ.Sci.10(2017)1180-1185.
[40]L.Z,M.D,Y.L,W.X,X.G,Y.Z,Phys.Chem.Chem.Phys.16(2014)12488-12494.
[41]M.Guo,H.Yang,X.Jian,J.Li,Z.Liang,P.Han,Appl.Surf.Sci.428(2018)851-860.
[42]K.Wang,Z.Ye,C.Liu,D.Xi,C.Zhou,Z.Shi,H.Xia,G.Liu,G.Qiao,ACS Appl.Mater.Interfaces 8(2016)2910-2916.
[43]A.J.G?ttle,M.T.M.Koper,Chem.Sci.8(2017)458-465.
[44]Z.Wei,Y.Zhang,S.Wang,C.Wang,J.Ma,J.Mater.Chem.A 6(2018)13790-13796.