C_(2)H_(2)semi-hydrogenation has been widely applied in industry to eliminate trace C_(2)H_(2)from C_(2)H_(4)feed.C_(2)H_(2)semi-hydrogenation to C_(2)H_(4)on a series of the newly designed catalysts,graphdiyne(GDY)as...C_(2)H_(2)semi-hydrogenation has been widely applied in industry to eliminate trace C_(2)H_(2)from C_(2)H_(4)feed.C_(2)H_(2)semi-hydrogenation to C_(2)H_(4)on a series of the newly designed catalysts,graphdiyne(GDY)as a new carbon allotrope supported different sizes of Pd_(x)M_(y)clusters(Pd_(x)M_(y)/GDY,M=Cu,Ag,Au,Ni;x+y=1-3),were studied using DFT calculations.The results found that C_(2)H_(2)semi-hydrogenation to C_(2)H_(4)on Pd_(x)M_(y)/GDY catalysts exhibits that both the activity and selectivity greatly depend on the composition and size of Pd_(x)M_(y)/GDY catalysts.Surprisingly,our results for the first time discovered the Pd_(1)/GDY catalyst with GDY supported the single atom Pd that presents the best selectivity and activity toward C_(2)H_(4)formation compared to the previously reported catalysts so far in C_(2)H_(2)semi-hydrogenation.This study would provide a theoretical clue for designing and screening out the potential catalysts with GDY supported small sizes of Pd_(x)M_(y)and other metal clusters in C_(2)H_(2)hydrogenation.展开更多
基金financially supported by the National Natural Science Foundation of China(No.21776193 and 21736007)U.S.NSF-sponsored NCAR-Wyoming Supercomputing Center(NWSC)。
文摘C_(2)H_(2)semi-hydrogenation has been widely applied in industry to eliminate trace C_(2)H_(2)from C_(2)H_(4)feed.C_(2)H_(2)semi-hydrogenation to C_(2)H_(4)on a series of the newly designed catalysts,graphdiyne(GDY)as a new carbon allotrope supported different sizes of Pd_(x)M_(y)clusters(Pd_(x)M_(y)/GDY,M=Cu,Ag,Au,Ni;x+y=1-3),were studied using DFT calculations.The results found that C_(2)H_(2)semi-hydrogenation to C_(2)H_(4)on Pd_(x)M_(y)/GDY catalysts exhibits that both the activity and selectivity greatly depend on the composition and size of Pd_(x)M_(y)/GDY catalysts.Surprisingly,our results for the first time discovered the Pd_(1)/GDY catalyst with GDY supported the single atom Pd that presents the best selectivity and activity toward C_(2)H_(4)formation compared to the previously reported catalysts so far in C_(2)H_(2)semi-hydrogenation.This study would provide a theoretical clue for designing and screening out the potential catalysts with GDY supported small sizes of Pd_(x)M_(y)and other metal clusters in C_(2)H_(2)hydrogenation.
